ChemSpider 2D Image | (-)-mandelonitrile | C8H7NO

(-)-mandelonitrile

  • Molecular FormulaC8H7NO
  • Average mass133.147 Da
  • Monoisotopic mass133.052765 Da
  • ChemSpider ID388823

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-mandelonitrile
(2S)-Hydroxy(phenyl)acetonitril [German] [ACD/IUPAC Name]
(2S)-Hydroxy(phenyl)acetonitrile [ACD/IUPAC Name]
(2S)-Hydroxy(phényl)acétonitrile [French] [ACD/IUPAC Name]
(S)-(+)-Mandelonitrile
(S)-HYDROXY(PHENYL)ACETONITRILE
(S)-mandelonitrile
28549-12-4 [RN]
Benzeneacetonitrile, α-hydroxy-, (αS)- [ACD/Index Name]
(S)-mandelonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3588634; 3588635 [DBID]
C02615 [DBID]
CHEBI:36941 [DBID]
MFCD00004487 [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: 282.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 97.2±0.0 °C
    Index of Refraction: 1.568
    Molar Refractivity: 37.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 67.28
    ACD/LogD (pH 7.4): 0.83
    ACD/BCF (pH 7.4): 2.51
    ACD/KOC (pH 7.4): 67.22
    Polar Surface Area: 44 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 113.9±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):  278.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000504  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.629e+004
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5984e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -4.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2780
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0045  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.6863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7430
 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):  0.0712 Pa (0.000534 mm Hg)
  Log Koa (Koawin est  ): 4.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  1.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00152 
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  8.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0560 E-12 cm3/molecule-sec
      Half-Life =     1.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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:  5.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1135  hours   (47.28 days)
    Half-Life from Model Lake : 1.248E+004  hours   (519.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.05            42.4         1000       
   Water     45              360          1000       
   Soil      51.9            720          1000       
   Sediment  0.0831          3.24e+003    0          
     Persistence Time: 382 hr

    Click to predict properties on the Chemicalize site


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