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ChemSpider 2D Image | Dimethylphosphinodithioic acid | C2H7PS2

Dimethylphosphinodithioic acid

  • Molecular FormulaC2H7PS2
  • Average mass126.181 Da
  • Monoisotopic mass125.972679 Da
  • ChemSpider ID298376

More details:






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

Acide diméthylphosphinodithioïque [French] [ACD/IUPAC Name]
Dimethylphosphinodithioic acid [ACD/IUPAC Name]
Dimethylphosphinodithiosäure [German] [ACD/IUPAC Name]
Phosphinodithioic acid, P,P-dimethyl- [ACD/Index Name]
Dimethyldithiophosphinic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 140.5±23.0 °C at 760 mmHg
Vapour Pressure: 7.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 38.8±22.6 °C
Index of Refraction: 1.532
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 107.6±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -117.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7502
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.435E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -0.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3376
   Biowin6 (MITI Non-Linear Model):   0.2539
 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):  409 Pa (3.07 mm Hg)
  Log Koa (Koawin est  ): 1.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-009 
       Octanol/air (Koa) model:  2.21E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-007 
       Mackay model           :  5.86E-007 
       Octanol/air (Koa) model:  1.77E-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): 4.26E-007 (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 = 0.295 (BCF = 1.971)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00529 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.271  hours
    Half-Life from Model Lake :        108  hours   (4.502 days)

 Removal In Wastewater Treatment:
    Total removal:              67.86  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.80  percent
    Total to Air:               67.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.83            4.82         1000       
   Water     82.6            360          1000       
   Soil      10.4            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 76.8 hr




                    

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