ChemSpider 2D Image | (3E,12R)-12-Methyloxacyclododec-3-ene-2,5-dione | C12H18O3

(3E,12R)-12-Methyloxacyclododec-3-ene-2,5-dione

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID4943145

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3E,12R)-12-Methyloxacyclododec-3-en-2,5-dion [German] [ACD/IUPAC Name]
(3E,12R)-12-Methyloxacyclododec-3-ene-2,5-dione [ACD/IUPAC Name]
(3E,12R)-12-Méthyloxacyclododéc-3-ène-2,5-dione [French] [ACD/IUPAC Name]
97143-16-3 [RN]
Oxacyclododec-3-ene-2,5-dione, 12-methyl-, (3E,12R)- [ACD/Index Name]
(R)-E]-12-METHYL-OXACYCLODODEC-3-ENE-2,5-DIONE
4-oxo-2E-dodecen-11R-olide
Oxacyclododec-3-ene-2,5-dione, 12-methyl-, (R-(E))-
Patulolide A
Patulolide B

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

LWY59W0830 [DBID]
UNII:LWY59W0830 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 364.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 161.8±24.9 °C
Index of Refraction: 1.454
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.42
ACD/KOC (pH 5.5): 280.15
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.42
ACD/KOC (pH 7.4): 280.15
Polar Surface Area: 43 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 210.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-005  (Modified Grain method)
    Subcooled liquid VP: 9.35E-005 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):  234.6
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-008  atm-m3/mole
   Group Method:   5.73E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -5.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8284
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6916
   Biowin6 (MITI Non-Linear Model):   0.7505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2912
 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):  0.0125 Pa (9.35E-005 mm Hg)
  Log Koa (Koawin est  ): 8.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  2.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00862 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.00202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1314 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.107 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.81
      Log Koc:  1.885 

 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 = 1.300 (BCF = 19.93)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.482E+005  hours   (6174 days)
    Half-Life from Model Lake : 1.617E+006  hours   (6.736E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0925          9.59         1000       
   Water     19.1            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 709 hr

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