ChemSpider 2D Image | L-Phenylglycinol | C8H11NO

L-Phenylglycinol

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID118800
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(+)-Phenylglycinol
(2S)-2-Amino-2-phenylethanol [ACD/IUPAC Name]
(2S)-2-Amino-2-phenylethanol [German] [ACD/IUPAC Name]
(2S)-2-Amino-2-phényléthanol [French] [ACD/IUPAC Name]
(S)-(+)-2-Amino-2-phenylethanol
(S)-(+)-2-Phenylglycinol
(S)-2-Amino-1-phenylethanol
(S)-2-Amino-2-phenylethanol
(S)-2-Phenylglycinol
(S)-Phenylglycinol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00064404 [DBID]
282693_ALDRICH [DBID]
78585_FLUKA [DBID]
CCRIS 4693 [DBID]
MFCD00008062 [DBID]
MFCD00130145 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 261.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 125.3±21.8 °C
Index of Refraction: 1.572
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -2.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 124.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000907  (Modified Grain method)
    Subcooled liquid VP: 0.00156 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):  8.389e+005
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.952E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -8.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1229
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5792
   Biowin6 (MITI Non-Linear Model):   0.6405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9462
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.208 Pa (0.00156 mm Hg)
  Log Koa (Koawin est  ): 8.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  0.000212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000521 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9785 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.88
      Log Koc:  1.555 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+007  hours   (9.62E+005 days)
    Half-Life from Model Lake : 2.519E+008  hours   (1.049E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000695        4.94         1000       
   Water     38.5            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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