ChemSpider 2D Image | MFCD08704381 | C8H9NO2

MFCD08704381

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID715538

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Hydroxy-2-phenylacetamid [German] [ACD/IUPAC Name]
(2S)-2-Hydroxy-2-phenylacetamide [ACD/IUPAC Name]
(2S)-2-Hydroxy-2-phénylacétamide [French] [ACD/IUPAC Name]
(S)-(+)-MANDELAMIDE
(S)-2-Hydroxy-2-phenylacetamide
(S)-Mandelamide
24008-63-7 [RN]
Benzeneacetamide, α-hydroxy-, (αS)- [ACD/Index Name]
L-Mandelamide
MFCD08704381
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5251737 [DBID]
ZINC00334292 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 345.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 162.7±25.9 °C
Index of Refraction: 1.589
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.05
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.05
Polar Surface Area: 63 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 121.3±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 8.73E-006 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):  1.208e+005
       log Kow used: -0.24 (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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1725
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5815
   Biowin6 (MITI Non-Linear Model):   0.7140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1751
 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):  0.00116 Pa (8.73E-006 mm Hg)
  Log Koa (Koawin est  ): 7.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  2.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0852 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.00196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8584 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.64
      Log Koc:  1.066 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.105E+006  hours   (2.127E+005 days)
    Half-Life from Model Lake :  5.57E+007  hours   (2.321E+006 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       0.00365         21.6         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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