ChemSpider 2D Image | Butyl isopropylphosphonochloridate | C7H16ClO2P

Butyl isopropylphosphonochloridate

  • Molecular FormulaC7H16ClO2P
  • Average mass198.628 Da
  • Monoisotopic mass198.057648 Da
  • ChemSpider ID511776

More details:

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

Butyl isopropylphosphonochloridate [ACD/IUPAC Name]
Butyl isopropylphosphonochloridoate
Butyl-isopropylphosphonochloridat [German] [ACD/IUPAC Name]
Isopropylphosphonochloridate de butyle [French] [ACD/IUPAC Name]
o-Butyl isopropylphosphonochloridate
Phosphonochloridic acid, P-(1-methylethyl)-, butyl ester [ACD/Index Name]
87329-07-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 224.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 76.9±30.2 °C
Index of Refraction: 1.428
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.60
ACD/KOC (pH 5.5): 324.31
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.60
ACD/KOC (pH 7.4): 324.31
Polar Surface Area: 36 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 186.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0784  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  828.1
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.119e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -3.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7614
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0586  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8302  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2200
   Biowin6 (MITI Non-Linear Model):   0.1233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1918
 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):  9.85 Pa (0.0739 mm Hg)
  Log Koa (Koawin est  ): 5.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-007 
       Octanol/air (Koa) model:  3.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-005 
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5545 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.57
      Log Koc:  1.586 

 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 = 0.860 (BCF = 7.241)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      49.98  hours   (2.082 days)
    Half-Life from Model Lake :      663.4  hours   (27.64 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            8.99         1000       
   Water     31.2            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 400 hr

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