ChemSpider 2D Image | 3-Ethoxypropanenitrile | C5H9NO

3-Ethoxypropanenitrile

  • Molecular FormulaC5H9NO
  • Average mass99.131 Da
  • Monoisotopic mass99.068413 Da
  • ChemSpider ID15643

More details:






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

218-393-4 [EINECS]
3-Ethoxypropanenitrile [ACD/IUPAC Name]
3-Éthoxypropanenitrile [French] [ACD/IUPAC Name]
3-Ethoxypropannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3-ethoxy- [ACD/Index Name]
β-Ethoxypropionitrile
(3R)-3-Ethoxypentanenitrile [ACD/IUPAC Name]
[2141-62-0]
14631-45-9 [RN]
2141-62-0 [RN]
More...

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

AI3-25450 [DBID]
BRN 0741924 [DBID]
BRN 1720500 [DBID]
CCRIS 4693 [DBID]
NSC 7767 [DBID]
NSC7767 [DBID]
ZINC01688360 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 171.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 63.9±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 41.56
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 41.56
Polar Surface Area: 33 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 110.8±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  136 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.556e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4778e+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 :   6.30E-007  atm-m3/mole
   Group Method:   8.10E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -4.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6390
   Biowin6 (MITI Non-Linear Model):   0.7500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5772
 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):  937 Pa (7.03 mm Hg)
  Log Koa (Koawin est  ): 4.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-009 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-007 
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  8.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4782 E-12 cm3/molecule-sec
      Half-Life =     1.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.834
      Log Koc:  0.452 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7198  hours   (299.9 days)
    Half-Life from Model Lake :  7.86E+004  hours   (3275 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       1.23            34.3         1000       
   Water     41.5            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 468 hr




                    

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