ChemSpider 2D Image | UNII:W0FO382U28 | C11H21NO

UNII:W0FO382U28

  • Molecular FormulaC11H21NO
  • Average mass183.290 Da
  • Monoisotopic mass183.162308 Da
  • ChemSpider ID23416

More details:

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

2-Cyanoethyl 2-ethylhexyl ether
&β;(2-ETHYL HEXOXY)PROPIONITRILE
10213-75-9 [RN]
3-((2-Ethylhexyl)oxy)propionitrile
3-(2-Ethylhexyloxy)propannitril [Czech]
3-[(2-Ethylhexyl)oxy]propanenitrile [ACD/IUPAC Name]
3-[(2-Éthylhexyl)oxy]propanenitrile [French] [ACD/IUPAC Name]
3-[(2-Ethylhexyl)oxy]propannitril [German] [ACD/IUPAC Name]
Propanenitrile, 3-[(2-ethylhexyl)oxy]- [ACD/Index Name]
UNII:W0FO382U28
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08290 [DBID]
BRN 1755994 [DBID]
CCRIS 4647 [DBID]
W0FO382U28 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 282.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 118.5±13.7 °C
Index of Refraction: 1.433
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.91
ACD/KOC (pH 5.5): 1333.27
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.91
ACD/KOC (pH 7.4): 1333.27
Polar Surface Area: 33 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 210.2±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00985  (Modified Grain method)
    Subcooled liquid VP: 0.0104 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.17
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-006  atm-m3/mole
   Group Method:   7.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.694E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -3.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7284
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0014  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.5760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1180
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 6.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0435 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.6
      Log Koc:  2.011 

 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 = 1.567 (BCF = 36.91)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1027  hours   (42.78 days)
    Half-Life from Model Lake : 1.132E+004  hours   (471.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.25  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.903           10.7         1000       
   Water     25              360          1000       
   Soil      73.7            720          1000       
   Sediment  0.374           3.24e+003    0          
     Persistence Time: 472 hr

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