ChemSpider 2D Image | Didecyl hydrogen phosphate | C20H43O4P

Didecyl hydrogen phosphate

  • Molecular FormulaC20H43O4P
  • Average mass378.527 Da
  • Monoisotopic mass378.289886 Da
  • ChemSpider ID74236

More details:

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

232-248-2 [EINECS]
7795-87-1 [RN]
Didecyl hydrogen phosphate [ACD/IUPAC Name]
Didecylhydrogenphosphat [German] [ACD/IUPAC Name]
Hydrogénophosphate de didécyle [French] [ACD/IUPAC Name]
Phosphoric acid di-n-decyl ester
Phosphoric acid, didecyl ester [ACD/Index Name]
[7795-87-1] [RN]
95%
97539-81-6 [RN]
More...

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

NSC 309954 [DBID]
NSC309954 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 457.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 230.2±24.0 °C
Index of Refraction: 1.455
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 8.58
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 391.68
ACD/KOC (pH 5.5): 273.26
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 299.33
ACD/KOC (pH 7.4): 208.82
Polar Surface Area: 66 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 393.0±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-009 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):  0.0004274
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024799 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.251E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7842
   Biowin2 (Non-Linear Model)     :   0.7893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9593  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.3469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5093
 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):  3.84E-007 Pa (2.88E-009 mm Hg)
  Log Koa (Koawin est  ): 13.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81 
       Octanol/air (Koa) model:  7.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6565 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.347E+005
      Log Koc:  5.371 

 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 = 0.911 (BCF = 8.138)
       log Kow used: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8901  hours   (370.9 days)
    Half-Life from Model Lake : 9.727E+004  hours   (4053 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           3.69         1000       
   Water     3.67            360          1000       
   Soil      30              720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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