ChemSpider 2D Image | Cinerin I | C20H28O3

Cinerin I

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID4444879

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,3R)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de (1S)-3-[(2Z)-2-butén-1-yl]-2-méthyl-4-oxo-2-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(1S)-3-[(2Z)-2-Buten-1-yl]-2-methyl-4-oxo-2-cyclopenten-1-yl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
(1S)-3-[(2Z)-2-Buten-1-yl]-2-methyl-4-oxo-2-cyclopenten-1-yl-(1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
3LA34LQ1VC
Cinerin I
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (1S)-3-[(2Z)-2-buten-1-yl]-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)- [ACD/Index Name]
(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid [(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxo-1-cyclopent-2-enyl] ester
(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid [(1S)-3-[(Z)-but-2-enyl]-4-keto-2-methyl-1-cyclopent-2-enyl] ester
(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
[(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxo-1-cyclopent-2-enyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09845 [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: 403.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 173.0±28.8 °C
Index of Refraction: 1.519
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5937.28
ACD/KOC (pH 5.5): 17487.42
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5937.28
ACD/KOC (pH 7.4): 17487.42
Polar Surface Area: 43 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 301.8±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.08514
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -4.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7024
   Biowin2 (Non-Linear Model)     :   0.9057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4273
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7096
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 10.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4885 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 260.0885 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.508 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.610 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   104.059372 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   111.059372 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.264 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.248 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5674
      Log Koc:  3.754 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.024E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.434  years  
  Kb Half-Life at pH 7:      24.338  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.214 (BCF = 163.9)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1088  hours   (45.33 days)
    Half-Life from Model Lake : 1.202E+004  hours   (500.7 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       0.00425         0.21         1000       
   Water     4.43            900          1000       
   Soil      36.6            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 2.37e+003 hr

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