InChI=1/C10H13NO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	206661
Empirical Formula:	C₁₀H₁₃NO₂
Molecular Weight:	179.2157
Nominal Mass:	179 Da
Average Mass:	179.2157 Da
Monoisotopic Mass:	179.094629 Da

Systematic Name:

1-methylethyl 3-aminobenzoate

SMILES:

O=C(OC(C)C)c1cc(N)ccc1 Copy

InChI:

InChI=1/C10H13NO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3 Copy

InChIKey:

OLNWTCOHKOKNJU-UHFFFAOYAN

Std. InChI:

InChI=1S/C10H13NO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,11H2,1-2H3 Copy

Std. InChIKey:

OLNWTCOHKOKNJU-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	1.89	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	29.54 Å²
Index of Refraction:	1.544	Molar Refractivity:	51.48 cm³
Molar Volume:	162.9 cm³	Polarizability:	20.41 10^-24cm³
Surface Tension:	41.9 dyne/cm	Density:	1.099 g/cm³
Flash Point:	156.5 °C	Enthalpy of Vaporization:	54.13 kJ/mol
Boiling Point:	301.2 °C at 760 mmHg	Vapour Pressure:	0.00107 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00167  (Modified Grain method)
    Subcooled liquid VP: 0.00406 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):  712.7
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  956.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-008  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -6.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.9332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8084  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3480
   Biowin6 (MITI Non-Linear Model):   0.2672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0234
 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):  0.541 Pa (0.00406 mm Hg)
  Log Koa (Koawin est  ): 8.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-006 
       Octanol/air (Koa) model:  4.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0002 
       Mackay model           :  0.000443 
       Octanol/air (Koa) model:  0.00368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8118 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.83
      Log Koc:  1.777 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.006 (BCF = 10.13)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.35E+004  hours   (1396 days)
    Half-Life from Model Lake : 3.655E+005  hours   (1.523E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.24            5.26         1000       
   Water     24.5            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 561 hr

SimBioSys LASSO