InChI=1/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3

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Search term: LZXXNPOYQCLXRS-UHFFFAOYAA
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Inherent Properties, Identifiers and References

ChemSpider ID:	11585
Empirical Formula:	C₈H₉NO₂
Molecular Weight:	151.1626
Nominal Mass:	151 Da
Average Mass:	151.1626 Da
Monoisotopic Mass:	151.063329 Da

Systematic Name:

methyl 4-aminobenzoate

SMILES:

O=C(OC)c1ccc(N)cc1 Copy

InChI:

InChI=1/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3 Copy

InChIKey:

LZXXNPOYQCLXRS-UHFFFAOYAA

Std. InChI:

InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3 Copy

Std. InChIKey:

LZXXNPOYQCLXRS-UHFFFAOYSA-N

Patents

Articles

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents , J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370

[DOI: 10.1021/ci800143n]

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors , J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

A.C. Doriguetto, C.H.T. De Paula Silva, D.G. Rando, E.I. Ferreira, J. Ellena. A new monoclinic polymorph of methyl p-aminobenzoate , Acta Cryst C 2004 Volume 60 Part 1 Page o69-o71

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	1.41	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.41	ACD/LogD (pH 7.4):	1.41
ACD/BCF (pH 5.5):	6.99	ACD/BCF (pH 7.4):	6.99
ACD/KOC (pH 5.5):	139.88	ACD/KOC (pH 7.4):	140.01
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	29.54 Å²
Index of Refraction:	1.565	Molar Refractivity:	42.26 cm³
Molar Volume:	129.6 cm³	Polarizability:	16.75 10^-24cm³
Surface Tension:	46.2 dyne/cm	Density:	1.166 g/cm³
Flash Point:	154.9 °C	Enthalpy of Vaporization:	53.92 kJ/mol
Boiling Point:	299.2 °C at 760 mmHg	Vapour Pressure:	0.00121 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.31
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00193  (Modified Grain method)
    MP  (exp database):  110-111 deg C
    Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5070
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3820 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5709 mg/L
    Wat Sol (Exper. database match) =  3820.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   7.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.4704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2688
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 7.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8020 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.98
      Log Koc:  1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.540E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.648  years  
  Kb Half-Life at pH 7:      86.475  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.741E+004  hours   (4059 days)
    Half-Life from Model Lake : 1.063E+006  hours   (4.428E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           7.38         1000       
   Water     32.1            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 578 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.31
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00193  (Modified Grain method)
    MP  (exp database):  110-111 deg C
    Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5070
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3820 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5709 mg/L
    Wat Sol (Exper. database match) =  3820.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   7.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7502  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.4704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2688
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 7.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8020 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.98
      Log Koc:  1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.540E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.648  years  
  Kb Half-Life at pH 7:      86.475  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  7.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.741E+004  hours   (4059 days)
    Half-Life from Model Lake : 1.063E+006  hours   (4.428E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           7.38         1000       
   Water     32.1            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 578 hr

User Data

experimental physchem properties

Melting Point: 111-113

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Solubility: -1.59

No description available

miscellaneous

Safety: WARNING: Irritates lungs, eyes, skin

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