ChemSpider 2D Image | 12-(3-Octyl-2-oxiranyl)dodecanoic acid | C22H42O3

12-(3-Octyl-2-oxiranyl)dodecanoic acid

  • Molecular FormulaC22H42O3
  • Average mass354.567 Da
  • Monoisotopic mass354.313385 Da
  • ChemSpider ID473412

More details:

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

12-(3-Octyl-2-oxiranyl)dodecanoic acid [ACD/IUPAC Name]
12-(3-Octyl-2-oxiranyl)dodecansäure [German] [ACD/IUPAC Name]
12-[(3R)-3-Octyloxiran-2-yl]dodecanoic acid
2-Oxiranedodecanoic acid, 3-octyl- [ACD/Index Name]
2-oxiranedodecanoic acid, 3-octyl-, (3S)-
Acide 12-(3-octyl-2-oxiranyl)dodécanoïque [French] [ACD/IUPAC Name]
12-[(2S,3R)-3-octyloxiran-2-yl]dodecanoic acid
28590-30-9 [RN]
3420-36-8 [RN]
9003-07-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 475.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 151.6±14.7 °C
Index of Refraction: 1.468
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.26
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 61278.31
ACD/KOC (pH 5.5): 55214.24
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 983.05
ACD/KOC (pH 7.4): 885.77
Polar Surface Area: 50 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 378.2±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) =  8.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-008  (Modified Grain method)
    Subcooled liquid VP: 7.84E-007 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):  0.0009816
       log Kow used: 8.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-007  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.39  (KowWin est)
  Log Kaw used:  -5.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4125
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7547
   Biowin6 (MITI Non-Linear Model):   0.6917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9150
 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):  0.000105 Pa (7.84E-007 mm Hg)
  Log Koa (Koawin est  ): 13.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  7.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0226 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+004
      Log Koc:  4.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.829E-001  L/mol-sec
  Ka Half-Life at pH 7:      90.862  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5656  hours   (235.7 days)
    Half-Life from Model Lake : 6.186E+004  hours   (2577 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.243           9.86         1000       
   Water     3.59            360          1000       
   Soil      31.2            720          1000       
   Sediment  64.9            3.24e+003    0          
     Persistence Time: 1.33e+003 hr

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