ChemSpider 2D Image | Dimethylphosphinothioic chloride | C2H6ClPS

Dimethylphosphinothioic chloride

  • Molecular FormulaC2H6ClPS
  • Average mass128.561 Da
  • Monoisotopic mass127.961632 Da
  • ChemSpider ID55186

More details:

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

213-606-7 [EINECS]
993-12-4 [RN]
chlorodimethyl-??-phosphanethione
Chlorure de diméthylphosphinothioïque [French] [ACD/IUPAC Name]
Dimethylphosphinothiochlorid [German] [ACD/IUPAC Name]
Dimethylphosphinothioic chloride [ACD/IUPAC Name]
Dimethylphosphinothioyl chloride
Phosphinothioic chloride, dimethyl-
Phosphinothioic chloride, P,P-dimethyl- [ACD/Index Name]
[993-12-4] [RN]
More...

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

UN2267 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 131.6±23.0 °C at 760 mmHg
Vapour Pressure: 11.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 33.4±22.6 °C
Index of Refraction: 1.489
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 77.71
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 77.71
Polar Surface Area: 42 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 104.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -133.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5652
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0229e+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 :   9.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.602E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -0.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6863
   Biowin2 (Non-Linear Model)     :   0.7655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3305
   Biowin6 (MITI Non-Linear Model):   0.2411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  3.19E+003 Pa (23.9 mm Hg)
  Log Koa (Koawin est  ): 1.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-010 
       Octanol/air (Koa) model:  1.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-008 
       Mackay model           :  7.53E-008 
       Octanol/air (Koa) model:  1.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2720 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.652
      Log Koc:  0.424 

 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 = 0.397 (BCF = 2.496)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00957 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.226  hours
    Half-Life from Model Lake :      108.5  hours   (4.519 days)

 Removal In Wastewater Treatment:
    Total removal:              79.02  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.64  percent
    Total to Air:               78.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.2             4.82         1000       
   Water     85.3            360          1000       
   Soil      7.32            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 73.3 hr

Click to predict properties on the Chemicalize site


Advertisement