ChemSpider 2D Image | Traumatin | C12H20O3

Traumatin

  • Molecular FormulaC12H20O3
  • Average mass212.285 Da
  • Monoisotopic mass212.141251 Da
  • ChemSpider ID4472314
  • Double-bond stereo - Double-bond stereo


More details:






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

(10E)-12-Oxo-10-dodecenoic acid [ACD/IUPAC Name]
(10E)-12-Oxo-10-dodecensäure [German] [ACD/IUPAC Name]
(10E)-12-oxododec-10-enoic acid
(E)-12-oxododec-10-enoic acid
10-Dodecenoic acid, 12-oxo-, (10E)- [ACD/Index Name]
12-oxo-(E)-10-dodecenoic acid
12-oxo-10E-dodecenoic acid
12-oxo-trans-10-dodecenoic acid
12-oxo-trans-dodec-10-enoic acid
Acide (10E)-12-oxo-10-dodécénoïque [French] [ACD/IUPAC Name]
More...

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

CHEBI:19144 [DBID]
LMFA01060093 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 325.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.4±6.0 kJ/mol
Flash Point: 165.0±16.9 °C
Index of Refraction: 1.472
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 10.11
ACD/KOC (pH 5.5): 108.18
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.74
Polar Surface Area: 54 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 212.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00017 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):  144.5
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  688.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-009  atm-m3/mole
   Group Method:   2.50E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.968E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0038
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1170  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0808
   Biowin6 (MITI Non-Linear Model):   0.9774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2063
 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):  0.0227 Pa (0.00017 mm Hg)
  Log Koa (Koawin est  ): 10.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.00386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00476 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0627 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.6467 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.51
      Log Koc:  1.538 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.412E+006  hours   (1.422E+005 days)
    Half-Life from Model Lake : 3.722E+007  hours   (1.551E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.00435         5.36         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.48            3.24e+003    0          
     Persistence Time: 776 hr




                    

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