ChemSpider 2D Image | 5-BENZYL-3-FURYLMETHYL (+)-TRANS-CHRYSANTHEMATE | C22H26O3

5-BENZYL-3-FURYLMETHYL (+)-TRANS-CHRYSANTHEMATE

  • Molecular FormulaC22H26O3
  • Average mass338.440 Da
  • Monoisotopic mass338.188202 Da
  • ChemSpider ID19952179
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(3R)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de (5-benzyl-3-furyl)méthyle [French] [ACD/IUPAC Name]
(5-Benzyl-3-furyl)methyl (3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
(5-Benzyl-3-furyl)methyl (3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
(5-Benzyl-3-furyl)methyl-(3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
5-BENZYL-3-FURYLMETHYL (+)-TRANS-CHRYSANTHEMATE
5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate (8CI)
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, [5-(phenylmethyl)-3-furanyl]methyl ester, (3R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 415.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.2±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.47
ACD/BCF (pH 5.5): 48914.47
ACD/KOC (pH 5.5): 79119.14
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48914.47
ACD/KOC (pH 7.4): 79119.14
Polar Surface Area: 39 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 304.4±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) =  7.11
    Log Kow (Exper. database match) =  6.14
       Exper. Ref:  Daylight (2002)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-006  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  174 @ 1 mm Hg deg C
    VP  (exp database):  1.40E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000164 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0415
       log Kow used: 6.14 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0379 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)
     Water Sol (Exper. database match) =  0.3 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010656 mg/L
    Wat Sol (Exper. database match) =  0.04
       Exper. Ref:  TOMLIN,C (1994)
    Wat Sol (Exper. database match) =  0.30
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.33E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.698E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (exp database)
  Log Kaw used:  -2.070  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0955
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 8.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  3.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.0119 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.554 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.253E+005
      Log Koc:  5.629 

 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 = 2.378 (BCF = 238.7)
       log Kow used: 6.14 (expkow database)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       8100  hours   (337.5 days)
    Half-Life from Model Lake : 8.852E+004  hours   (3688 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0068          0.371        1000       
   Water     3.56            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  62.7            8.1e+003     0          
     Persistence Time: 2.59e+003 hr




                    

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