ChemSpider 2D Image | (1-Hydroxy-3,7,11-trimethyldodecyl)phosphonic acid | C15H33O4P

(1-Hydroxy-3,7,11-trimethyldodecyl)phosphonic acid

  • Molecular FormulaC15H33O4P
  • Average mass308.394 Da
  • Monoisotopic mass308.211639 Da
  • ChemSpider ID3824356

More details:

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

(1-Hydroxy-3,7,11-trimethyldodecyl)phosphonic acid [ACD/IUPAC Name]
(1-Hydroxy-3,7,11-trimethyldodecyl)phosphonsäure [German] [ACD/IUPAC Name]
Acide (1-hydroxy-3,7,11-triméthyldodécyl)phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, (1-hydroxy-3,7,11-trimethyldodecyl)- [ACD/Index 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: 441.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 221.0±29.3 °C
Index of Refraction: 1.475
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.10
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 294.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  5.972
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.534E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -12.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7595
   Biowin2 (Non-Linear Model)     :   0.4371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1691
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 16.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  6.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5884 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5989
      Log Koc:  3.777 

 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 = 1.703 (BCF = 50.42)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.375E+010  hours   (1.823E+009 days)
    Half-Life from Model Lake : 4.773E+011  hours   (1.989E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       9.68e-005       9.3          1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.38            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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