ChemSpider 2D Image | METHYLPHENYLPHOSPHINIC CHLORIDE | C7H8ClOP

METHYLPHENYLPHOSPHINIC CHLORIDE

  • Molecular FormulaC7H8ClOP
  • Average mass174.565 Da
  • Monoisotopic mass174.000122 Da
  • ChemSpider ID20658

More details:

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

Chlorure méthyl(phényl)phosphinique [French] [ACD/IUPAC Name]
methyl phenyl phosphinoyl chloride
Methyl(phenyl)phosphinchlorid [German] [ACD/IUPAC Name]
Methyl(phenyl)phosphinic chloride [ACD/IUPAC Name]
METHYLPHENYLPHOSPHINIC CHLORIDE
Phosphinic chloride, P-methyl-P-phenyl- [ACD/Index Name]
[chloro(methyl)phosphoryl]benzene
5761-97-7 [RN]
95%
chloromethylphenylphosphino-1-one
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 139.1±20.4 °C
Index of Refraction: 1.508
Molar Refractivity: 43.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 131.53
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 131.53
Polar Surface Area: 27 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 144.0±5.0 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.036  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.044e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6748e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.921E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -4.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.9112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2343
   Biowin6 (MITI Non-Linear Model):   0.1308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  4.64 Pa (0.0348 mm Hg)
  Log Koa (Koawin est  ): 5.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-007 
       Octanol/air (Koa) model:  8.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-005 
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  6.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0858 E-12 cm3/molecule-sec
      Half-Life =     5.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.75E-005 (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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1461  hours   (60.87 days)
    Half-Life from Model Lake : 1.605E+004  hours   (668.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.06            123          1000       
   Water     40.7            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 425 hr

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