ChemSpider 2D Image | 3,3-Diethoxypropionitrile | C7H13NO2

3,3-Diethoxypropionitrile

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID67416

More details:






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

2032-34-0 [RN]
217-988-6 [EINECS]
3,3-Diethoxypropanenitrile [ACD/IUPAC Name]
3,3-Diéthoxypropanenitrile [French] [ACD/IUPAC Name]
3,3-Diethoxypropannitril [German] [ACD/IUPAC Name]
3,3-Diethoxypropionitrile
MFCD00040558 [MDL number]
Propanenitrile, 3,3-diethoxy- [ACD/Index Name]
[2032-34-0] [RN]
1,1-DIETHOXY-2-CYANOETHANE
More...

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

378615_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00389850 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 235.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 83.9±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 62.93
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.29
ACD/KOC (pH 7.4): 62.93
Polar Surface Area: 42 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 150.6±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.168  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.823e+004
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7099e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-008  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -5.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2917
   Biowin2 (Non-Linear Model)     :   0.2245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4592
   Biowin6 (MITI Non-Linear Model):   0.4108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0746
 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):  20.7 Pa (0.155 mm Hg)
  Log Koa (Koawin est  ): 5.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-007 
       Octanol/air (Koa) model:  2.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-006 
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  1.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4171 E-12 cm3/molecule-sec
      Half-Life =     0.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-006 (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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+004  hours   (594.6 days)
    Half-Life from Model Lake : 1.558E+005  hours   (6491 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.76            19.1         1000       
   Water     41.2            360          1000       
   Soil      58              720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 473 hr




                    

Click to predict properties on the Chemicalize site






Advertisement