ChemSpider 2D Image | Glycolonitrile | C2H3NO

Glycolonitrile

  • Molecular FormulaC2H3NO
  • Average mass57.051 Da
  • Monoisotopic mass57.021465 Da
  • ChemSpider ID7569

More details:






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

2-Hydroxyacetonitrile
Acetonitrile, 2-hydroxy- [ACD/Index Name]
Glycolonitril [German] [ACD/IUPAC Name]
Glycolonitrile [ACD/IUPAC Name]
Glycolonitrile [French] [ACD/IUPAC Name]
Hydroxyacetonitrile
[107-16-4]
107-16-4 [RN]
1-Aminoethane
203-469-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

374768_ALDRICH [DBID]
50640_FLUKA [DBID]
50642_FLUKA [DBID]
AI3-14312 [DBID]
AI3-23958 [DBID]
AI3-24359 [DBID]
AIDS005093 [DBID]
AIDS-005093 [DBID]
BRN 0506003 [DBID]
BRN 0605328 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.4±6.0 kJ/mol
Flash Point: 78.1±19.8 °C
Index of Refraction: 1.402
Molar Refractivity: 12.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.48
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.48
Polar Surface Area: 44 Å2
Polarizability: 5.1±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 52.4±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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.203  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-72 deg C
    BP  (exp database):  183 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.61 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -3.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1861
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8246
   Biowin6 (MITI Non-Linear Model):   0.9273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9948
 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):  24.1 Pa (0.181 mm Hg)
  Log Koa (Koawin est  ): 1.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-006 
       Mackay model           :  9.94E-006 
       Octanol/air (Koa) model:  1.6E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7611 E-12 cm3/molecule-sec
      Half-Life =    14.053 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-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: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.69  hours   (2.529 days)
    Half-Life from Model Lake :      725.4  hours   (30.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.37            337          1000       
   Water     45.2            360          1000       
   Soil      46.4            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 360 hr




                    

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