ChemSpider 2D Image | (5-Benzyl-3-furyl)methyl 2,2-dimethyl-3-[(2-oxodihydro-3(2H)-thiophenylidene)methyl]cyclopropanecarboxylate | C23H24O4S

(5-Benzyl-3-furyl)methyl 2,2-dimethyl-3-[(2-oxodihydro-3(2H)-thiophenylidene)methyl]cyclopropanecarboxylate

  • Molecular FormulaC23H24O4S
  • Average mass396.499 Da
  • Monoisotopic mass396.139526 Da
  • ChemSpider ID520453

More details:

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

(5-Benzyl-3-furyl)methyl 2,2-dimethyl-3-[(2-oxodihydro-3(2H)-thiophenylidene)methyl]cyclopropanecarboxylate [ACD/IUPAC Name]
(5-Benzyl-3-furyl)methyl-2,2-dimethyl-3-[(2-oxodihydro-3(2H)-thiophenyliden)methyl]cyclopropancarboxylat [German] [ACD/IUPAC Name]
2,2-Diméthyl-3-[(2-oxodihydro-3(2H)-thiophénylidène)méthyl]cyclopropanecarboxylate de (5-benzyl-3-furyl)méthyle [French] [ACD/IUPAC Name]
261-433-0 [EINECS]
58769-20-3 [RN]
Cyclopropanecarboxylic acid, 3-[(dihydro-2-oxo-3(2H)-thienylidene)methyl]-2,2-dimethyl-, [5-(phenylmethyl)-3-furanyl]methyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.0±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8283.54
ACD/KOC (pH 5.5): 22194.71
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8283.54
ACD/KOC (pH 7.4): 22194.71
Polar Surface Area: 82 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 310.1±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-008  (Modified Grain method)
    MP  (exp database):  31 deg C
    Subcooled liquid VP: 4.8E-008 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):  0.0136
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046369 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -7.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7318
   Biowin2 (Non-Linear Model)     :   0.8920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1982  (months      )
   Biowin4 (Primary Survey Model) :   3.2876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0386
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2990
 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):  6.4E-006 Pa (4.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.0046 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.84E+005
      Log Koc:  5.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.705E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.042  days   
  Kb Half-Life at pH 7:       1.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.495 (BCF = 312.9)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+006  hours   (5.825E+004 days)
    Half-Life from Model Lake : 1.525E+007  hours   (6.354E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00209         0.836        1000       
   Water     1.94            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 5.22e+003 hr


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