ChemSpider 2D Image | NPD | C12H28O5P2S2

NPD

  • Molecular FormulaC12H28O5P2S2
  • Average mass378.425 Da
  • Monoisotopic mass378.085327 Da
  • ChemSpider ID17576

More details:






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

221-817-0 [EINECS]
3244-90-4 [RN]
aspon
Dithiodiphosphate de O,O,O,O-tétrapropyle [ACD/IUPAC Name]
Dithiodiphosphate de O,O,O,O-tétrapropyle [French] [ACD/IUPAC Name]
Dithiodiphosphoric acid, O,O,O,O-tetrapropyl ester [ACD/Index Name]
NPD
O,O,O,O-Tetrapropyl dithiodiphosphate [ACD/IUPAC Name]
O,O,O,O-Tetrapropyl dithiopyrophosphate
O,O,O,O-Tetrapropyldithiodiphosphat [ACD/IUPAC Name]
More...

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

ENT 16894 [DBID]
A 42 [DBID]
AI3-16894 [DBID]
ASP 51 [DBID]
BRN 1715467 [DBID]
Caswell No. 845A [DBID]
E 8573 [DBID]
ENT 16,894 [DBID]
EPA Pesticide Chemical Code 079101 [DBID]
HSDB 1776 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 184.6±23.2 °C
Index of Refraction: 1.499
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5295.23
ACD/KOC (pH 5.5): 16112.00
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5295.23
ACD/KOC (pH 7.4): 16112.00
Polar Surface Area: 130 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 322.5±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03485
       log Kow used: 5.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25068 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

 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 :   3.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -3.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1953
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6704  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2325  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2927
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7797
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.0986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4677 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.472E+004
      Log Koc:  4.650 

 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 = 2.877 (BCF = 754.2)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      300.1  hours   (12.51 days)
    Half-Life from Model Lake :       3437  hours   (143.2 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0249          1.25         1000       
   Water     4.37            900          1000       
   Soil      36.6            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 2.37e+003 hr




                    

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