ChemSpider 2D Image | ACETONE CYANOHYDRIN | C4H7NO

ACETONE CYANOHYDRIN

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID6166

More details:

Featured data source
The Merck Index Online

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

200-909-4 [EINECS]
2-Hydroxy-2-methylpropanenitrile [ACD/IUPAC Name]
2-Hydroxy-2-méthylpropanenitrile [French] [ACD/IUPAC Name]
2-Hydroxy-2-methylpropannitril [German] [ACD/IUPAC Name]
2-Hydroxy-2-methylpropanonitril [German]
2-Hydroxyisobutyronitrile
75-86-5 [RN]
ACETONE CYANOHYDRIN [Wiki]
a-Hydroxyisobutyronitrile
MFCD00004455 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

605391 [DBID]
UN 1541 [DBID]
00591_FLUKA [DBID]
A10000_ALDRICH [DBID]
AI3-04257 [DBID]
BRN 0506422 [DBID]
BRN 0605391 [DBID]
C02659 [DBID]
C14866 [DBID]
CCRIS 4657 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 167.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.6 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 63.5±19.8 °C
Index of Refraction: 1.428
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.63
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.62
Polar Surface Area: 44 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 85.5±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.409  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -19 deg C
    BP  (exp database):  171 deg C
    VP  (exp database):  3.41E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.428e+004
       log Kow used: -0.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  SMILEY,RA (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8089e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  SMILEY,RA (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.166E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8301
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5990
   Biowin6 (MITI Non-Linear Model):   0.6771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  45.5 Pa (0.341 mm Hg)
  Log Koa (Koawin est  ): 3.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-008 
       Octanol/air (Koa) model:  4.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-006 
       Mackay model           :  5.28E-006 
       Octanol/air (Koa) model:  3.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1736 E-12 cm3/molecule-sec
      Half-Life =     9.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.49  hours   (1.77 days)
    Half-Life from Model Lake :      540.9  hours   (22.54 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.97            219          1000       
   Water     52.2            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 534 hr

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