ChemSpider 2D Image | 3,3-Dimethoxypropanenitrile | C5H9NO2

3,3-Dimethoxypropanenitrile

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID84604

More details:






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

260-842-1 [EINECS]
3,3-Dimethoxypropanenitrile [ACD/IUPAC Name]
3,3-Diméthoxypropanenitrile [French] [ACD/IUPAC Name]
3,3-Dimethoxypropannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3,3-dimethoxy- [ACD/Index Name]
3,3-Dimethoxy propanenitrile
3,3-Dimethoxy-propanenitrile
3,3-Dimethoxypropionitrile
3,3-dimethoxypropiononitrile
57597-62-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

657948_ALDRICH [DBID]
ZINC00404079 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 187.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 86.7±0.0 °C
Index of Refraction: 1.401
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.60
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.60
Polar Surface Area: 42 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 117.6±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.506e+005
       log Kow used: -0.76 (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 :   2.79E-008  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.435E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -5.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3050
   Biowin2 (Non-Linear Model)     :   0.3013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4438
   Biowin6 (MITI Non-Linear Model):   0.3989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0226
 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):  149 Pa (1.12 mm Hg)
  Log Koa (Koawin est  ): 5.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-008 
       Octanol/air (Koa) model:  3.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-007 
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  2.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7295 E-12 cm3/molecule-sec
      Half-Life =     3.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.252E+004  hours   (938.2 days)
    Half-Life from Model Lake : 2.457E+005  hours   (1.024E+004 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       0.6             94.1         1000       
   Water     39.7            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 543 hr




                    

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