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ChemSpider 2D Image | MFCD00216698 | C16H35PS2

MFCD00216698

  • Molecular FormulaC16H35PS2
  • Average mass322.553 Da
  • Monoisotopic mass322.191772 Da
  • ChemSpider ID143644

More details:

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

107667-02-7 [RN]
Acide bis(2,4,4-triméthylpentyl)phosphinodithioïque [French] [ACD/IUPAC Name]
bis(2,4,4-trimethylpentyl)dithiophosphinic acid
Bis(2,4,4-trimethylpentyl)phosphinodithioic acid [ACD/IUPAC Name]
Bis(2,4,4-trimethylpentyl)phosphinodithiosäure [German] [ACD/IUPAC Name]
Diisooctyldithiophosphinic acid
MFCD00216698
Phosphinodithioic acid, P,P-bis(2,4,4-trimethylpentyl)- [ACD/Index Name]
BIS DITHIOPHOSPHINICACID
bis(2,4,4-trimethylpentyl)-dithiophosphinic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38221_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 371.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 178.4±23.2 °C
Index of Refraction: 1.489
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 2025.79
ACD/KOC (pH 5.5): 3971.92
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 35.48
ACD/KOC (pH 7.4): 69.56
Polar Surface Area: 81 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 339.6±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001981
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.549E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  1.057  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2261
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0621  (months      )
   Biowin4 (Primary Survey Model) :   3.0755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0126
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6967
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (Koawin est  ): 6.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  1.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.000109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3320 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5262
      Log Koc:  3.721 

 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 = 3.717 (BCF = 5207)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.279 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.836  hours
    Half-Life from Model Lake :      170.6  hours   (7.109 days)

 Removal In Wastewater Treatment:
    Total removal:              94.46  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.70  percent
    Total to Air:                3.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0395          3.93         1000       
   Water     1.42            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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