ChemSpider 2D Image | O,O-Bis(3-methylphenyl) hydrogen phosphorodithioate | C14H15O2PS2

O,O-Bis(3-methylphenyl) hydrogen phosphorodithioate

  • Molecular FormulaC14H15O2PS2
  • Average mass310.371 Da
  • Monoisotopic mass310.025116 Da
  • ChemSpider ID74067

More details:

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

Hydrogénophosphorodithioate de O,O-bis(3-méthylphényle) [French] [ACD/IUPAC Name]
O,O-Bis(3-methylphenyl) hydrogen phosphorodithioate [ACD/IUPAC Name]
O,O-Bis(3-methylphenyl)hydrogenphosphorodithioat [German] [ACD/IUPAC Name]
Phosphorodithioic acid, O,O-bis(3-methylphenyl) ester [ACD/Index Name]
4-06-00-02058 [Beilstein]
5-phosphane
7595-89-3 [RN]
bis(3-methylphenoxy)-sulfanyl-sulfanylidene-λ
Bis(3-methylphenoxy)-sulfanyl-sulfanylidene-??5-phosphane
bis(3-methylphenoxy)-sulfanyl-sulfanylidenephosphorane
More...

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

AI3-18974 [DBID]
BRN 2537433 [DBID]
NSC 402571 [DBID]
NSC402571 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 196.8±29.6 °C
Index of Refraction: 1.625
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 6.22
ACD/KOC (pH 5.5): 21.49
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 3.93
Polar Surface Area: 99 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 243.9±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-006  (Modified Grain method)
    Subcooled liquid VP: 6.28E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09983
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10303 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -2.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7091
   Biowin2 (Non-Linear Model)     :   0.4392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0625
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.000837 Pa (6.28E-006 mm Hg)
  Log Koa (Koawin est  ): 8.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00358 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1419 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+004
      Log Koc:  4.116 

 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 = 3.834 (BCF = 6831)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.27  hours   (1.303 days)
    Half-Life from Model Lake :      488.8  hours   (20.37 days)

 Removal In Wastewater Treatment:
    Total removal:              91.63  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.82  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0753          3.56         1000       
   Water     4.5             900          1000       
   Soil      39              1.8e+003     1000       
   Sediment  56.4            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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