ChemSpider 2D Image | alpha-Cyano-3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate | C24H25NO3

α-Cyano-3-phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

  • Molecular FormulaC24H25NO3
  • Average mass375.460 Da
  • Monoisotopic mass375.183441 Da
  • ChemSpider ID35087

More details:



Featured data source



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

(RS)-α-Cyano-3-phenoxybenzyl (1R)-cis,trans-chrysanthemate
2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarboxylate de cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
2,2-Diméthyl-3-(2-méthyl-1-propèn-1-yl)cyclopropanecarboxylate de cyano(3-phénoxyphényl)méthyle
2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic Acid Cyano(3-phenoxyphenyl)methyl Ester
254-484-5 [EINECS]
Cyan(3-phenoxyphenyl)methyl-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
Cyan(3-phenoxyphenyl)methyl-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropancarboxylat
Cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate [ACD/IUPAC Name]
Cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, cyano(3-phenoxyphenyl)methyl ester [ACD/Index Name]
More...

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

46037_RIEDEL [DBID]
C12962 [DBID]
D01511 [DBID]
S 2703 [DBID]
SP 2703 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 209.4±18.9 °C
Index of Refraction: 1.594
Molar Refractivity: 109.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30837.62
ACD/KOC (pH 5.5): 56868.07
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30837.62
ACD/KOC (pH 7.4): 56868.07
Polar Surface Area: 59 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 323.4±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-007  (Modified Grain method)
    Subcooled liquid VP: 9.26E-007 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):  0.00682
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.970E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -3.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1260
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1790  (months      )
   Biowin4 (Primary Survey Model) :   3.3984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0688
 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):  0.000123 Pa (9.26E-007 mm Hg)
  Log Koa (Koawin est  ): 10.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.00494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.467 
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7671 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   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): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+005
      Log Koc:  5.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.124E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.587  years  
  Kb Half-Life at pH 7:      35.867  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.644 (BCF = 440.2)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      304.5  hours   (12.69 days)
    Half-Life from Model Lake :       3484  hours   (145.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.64  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       0.00558         0.507        1000       
   Water     1.97            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.3e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form