ChemSpider 2D Image | MFCD00083372 | C23H46O3

MFCD00083372

  • Molecular FormulaC23H46O3
  • Average mass370.609 Da
  • Monoisotopic mass370.344696 Da
  • ChemSpider ID492200

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

13980-17-1 [RN]
2-hydroxy Docosanoic Acid methyl ester
2-Hydroxydocosanoate de méthyle [French] [ACD/IUPAC Name]
2-hydroxy-docosanoic acid, methyl ester
DL-α-Hydroxybehenic acid methyl ester
Docosanoic acid, 2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 2-hydroxybehenate
Methyl 2-hydroxydocosanoate [ACD/IUPAC Name]
Methyl-2-hydroxydocosanoat [German] [ACD/IUPAC Name]
MFCD00083372
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H6146_SIGMA [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: 401.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 185.9±7.8 °C
Index of Refraction: 1.459
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 9.38
ACD/LogD (pH 5.5): 9.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1875133.50
ACD/LogD (pH 7.4): 9.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1875129.38
Polar Surface Area: 47 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 409.6±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) =  8.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.74E-008 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):  0.000608
       log Kow used: 8.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.66  (KowWin est)
  Log Kaw used:  -0.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0124
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0035
   Biowin6 (MITI Non-Linear Model):   0.9669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9918
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 9.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.000347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6976 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.614E+004
      Log Koc:  4.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.715E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.037  days   
  Kb Half-Life at pH 7:     140.373  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.040 (BCF = 10.97)
       log Kow used: 8.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00791 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.107  hours
    Half-Life from Model Lake :      184.4  hours   (7.684 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.209           8.64         1000       
   Water     3.56            360          1000       
   Soil      31.6            720          1000       
   Sediment  64.6            3.24e+003    0          
     Persistence Time: 1.34e+003 hr

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