ChemSpider 2D Image | 8-Pentadecanyl dihydrogen phosphate | C15H33O4P

8-Pentadecanyl dihydrogen phosphate

  • Molecular FormulaC15H33O4P
  • Average mass308.394 Da
  • Monoisotopic mass308.211639 Da
  • ChemSpider ID8055339

More details:

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

8-Pentadecanol, dihydrogen phosphate [ACD/Index Name]
8-Pentadecanyl dihydrogen phosphate [ACD/IUPAC Name]
8-Pentadecanyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de 8-pentadécanyle [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±6.0 kJ/mol
Flash Point: 208.9±24.0 °C
Index of Refraction: 1.463
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 6.84
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 302.0±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.0693
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56002 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-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.486E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8176
   Biowin2 (Non-Linear Model)     :   0.9103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9409  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.2168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1875
 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):  8.29E-007 Pa (6.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  57.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2107 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9392
      Log Koc:  3.973 

 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 = 2.488 (BCF = 307.5)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.033E+006  hours   (3.347E+005 days)
    Half-Life from Model Lake : 8.763E+007  hours   (3.651E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0758          3.32         1000       
   Water     6.29            360          1000       
   Soil      42.1            720          1000       
   Sediment  51.5            3.24e+003    0          
     Persistence Time: 1.14e+003 hr

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