ChemSpider 2D Image | Diethyl 2-phenyl-1,1-cyclopropanedicarboxylate | C15H18O4

Diethyl 2-phenyl-1,1-cyclopropanedicarboxylate

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID227139

More details:






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

1,1-Cyclopropanedicarboxylic acid, 2-phenyl-, diethyl ester [ACD/Index Name]
2-Phényl-1,1-cyclopropanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3092-20-4 [RN]
Diethyl 2-phenyl-1,1-cyclopropanedicarboxylate [ACD/IUPAC Name]
DIETHYL 2-PHENYLCYCLOPROPANE-1,1-DICARBOXYLATE
Diethyl-2-phenyl-1,1-cyclopropandicarboxylat [German] [ACD/IUPAC Name]
MFCD00045393 [MDL number]
1,1-Cyclopropanedicarboxylicacid, 2-phenyl-, 1,1-diethyl ester
1,1-diethyl 2-phenylcyclopropane-1,1-dicarboxylate
2,4,6-trinitrophenol- 1-phenylmethanamine(1:1)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000326954 [DBID]
NSC88160 [DBID]
SMR000179481 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 324.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 153.1±26.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.73
    ACD/KOC (pH 5.5): 965.14
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.73
    ACD/KOC (pH 7.4): 965.14
    Polar Surface Area: 53 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 224.1±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) =  3.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  15.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000801  (Modified Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  31.37
           log Kow used: 3.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  27.988 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.61E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.813E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.29  (KowWin est)
      Log Kaw used:  -5.725  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.015
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9699
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6350  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7101  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8376
       Biowin6 (MITI Non-Linear Model):   0.9040
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2780
     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):  0.107 Pa (0.000801 mm Hg)
      Log Koa (Koawin est  ): 9.015
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.81E-005 
           Octanol/air (Koa) model:  0.000254 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00101 
           Mackay model           :  0.00224 
           Octanol/air (Koa) model:  0.0199 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.0363 E-12 cm3/molecule-sec
          Half-Life =     1.331 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.972 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  754.7
          Log Koc:  2.878 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.401E-002  L/mol-sec
      Kb Half-Life at pH 8:     334.081  days   
      Kb Half-Life at pH 7:       9.147  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.182 (BCF = 1.522)
           log Kow used: 3.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.057E+004  hours   (857.1 days)
        Half-Life from Model Lake : 2.245E+005  hours   (9356 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.07  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.91  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       0.249           31.9         1000       
       Water     13.6            900          1000       
       Soil      85.5            1.8e+003     1000       
       Sediment  0.603           8.1e+003     0          
         Persistence Time: 1.54e+003 hr
    
    
    
    
                        

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