InChI=1/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	58990
Empirical Formula:	C₉H₁₃NO
Molecular Weight:	151.2056
Nominal Mass:	151 Da
Average Mass:	151.2056 Da
Monoisotopic Mass:	151.099714 Da

Systematic Name:

N-hydroxy-1-phenylpropan-2-amine

SMILES:

ONC(Cc1ccccc1)C Copy

InChI:

InChI=1/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3 Copy

InChIKey:

LPZRPPBVFGJUOJ-UHFFFAOYAG

Std. InChI:

InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3 Copy

Std. InChIKey:

LPZRPPBVFGJUOJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.07	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.19	ACD/LogD (pH 7.4):	2.03
ACD/BCF (pH 5.5):	2.88	ACD/BCF (pH 7.4):	20.17
ACD/KOC (pH 5.5):	41.73	ACD/KOC (pH 7.4):	292.22
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	12.47 Å²
Index of Refraction:	1.538	Molar Refractivity:	45.52 cm³
Molar Volume:	145.4 cm³	Polarizability:	18.04 10^-24cm³
Surface Tension:	39.9 dyne/cm	Density:	1.039 g/cm³
Flash Point:	121.6 °C	Enthalpy of Vaporization:	54.39 kJ/mol
Boiling Point:	276.4 °C at 760 mmHg	Vapour Pressure:	0.00231 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000378  (Modified Grain method)
    Subcooled liquid VP: 0.000581 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):  1957
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.843E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1974
   Biowin6 (MITI Non-Linear Model):   0.1910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2099
 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):  0.0775 Pa (0.000581 mm Hg)
  Log Koa (Koawin est  ): 8.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3528 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2143
      Log Koc:  3.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.728 (BCF = 5.34)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.333E+005  hours   (1.389E+004 days)
    Half-Life from Model Lake : 3.636E+006  hours   (1.515E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0375          2.81         1000       
   Water     25.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 641 hr

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases