ChemSpider 2D Image | 2-Cyanoethyl dichlorophosphite | C3H4Cl2NOP

2-Cyanoethyl dichlorophosphite

  • Molecular FormulaC3H4Cl2NOP
  • Average mass171.950 Da
  • Monoisotopic mass170.940750 Da
  • ChemSpider ID169794

More details:

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

2-Cyanethylphosphorodichloridoit [German] [ACD/IUPAC Name]
2-Cyanoethyl dichlorophosphite
2-Cyanoethyl phosphorodichloridoite [ACD/IUPAC Name]
76101-30-9 [RN]
Phosphorodichloridoite de 2-cyanoéthyle [French] [ACD/IUPAC Name]
Phosphorodichloridous acid, 2-cyanoethyl ester [ACD/Index Name]
(2-Cyanoethoxy)dichlorophosphine, Phosphorodichloridous acid 2-cyanoethyl ester
(2-Cyanoethoxy)dichlorophosphine; Phosphorodichloridous acid 2-cyanoethyl ester
(2-Cyanoethyl) dichlorophosphinite
[76101-30-9] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 244.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±3.0 kJ/mol
    Flash Point: 101.6±22.6 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.14
    ACD/KOC (pH 5.5): 243.46
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.14
    ACD/KOC (pH 7.4): 243.46
    Polar Surface Area: 47 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9859
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -5.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9727
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 6.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  3.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5159 E-12 cm3/molecule-sec
      Half-Life =     4.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.51
      Log Koc:  1.906 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.189E+004  hours   (495.2 days)
    Half-Life from Model Lake : 1.298E+005  hours   (5407 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.744           102          1000       
   Water     45.5            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 880 hr

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