ChemSpider 2D Image | crotocin | C19H24O5

crotocin

  • Molecular FormulaC19H24O5
  • Average mass332.391 Da
  • Monoisotopic mass332.162384 Da
  • ChemSpider ID10216231
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,2R,3R,5S,8R,10R,12R)-1,2,6-Trimethylspiro[4,9-dioxatetracyclo[8.2.1.02,8.03,5]tridec-6-ene-13,2'-oxiran]-12-yl (2Z)-2-butenoate [ACD/IUPAC Name]
(1S,2R,3R,5S,8R,10R,12R)-1,2,6-Trimethylspiro[4,9-dioxatetracyclo[8.2.1.02,8.03,5]tridec-6-ene-13,2'-oxiran]-12-yl (2Z)-but-2-enoate
crotocin
21284-11-7 [RN]
4-Isocrotonyloxy-7,8-epoxyscirp-9-ene

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

Density: 1.3±0.1 g/cm3
Boiling Point: 429.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 188.1±28.8 °C
Index of Refraction: 1.580
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.91
ACD/KOC (pH 5.5): 205.03
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.91
ACD/KOC (pH 7.4): 205.03
Polar Surface Area: 61 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 259.5±5.0 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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  230.3
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -9.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8304
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9425  (months      )
   Biowin4 (Primary Survey Model) :   3.1076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3481
 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):  0.00363 Pa (2.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000827 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.029 
       Mackay model           :  0.0621 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3652 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 162.0252 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.792 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.568748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.631 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.623 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.42
      Log Koc:  1.573 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.981E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.146  years  
  Kb Half-Life at pH 7:      31.462  years  

  Total Ka (acid-catalyzed) at 25 deg C :  4.459E+007  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.045E+007  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.155  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.663  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.684 (BCF = 4.836)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.957E+008  hours   (1.232E+007 days)
    Half-Life from Model Lake : 3.226E+009  hours   (1.344E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.97e-005       0.454        1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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