ChemSpider 2D Image | Ethyl 4-{[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate | C20H25NO3

Ethyl 4-{[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate

  • Molecular FormulaC20H25NO3
  • Average mass327.417 Da
  • Monoisotopic mass327.183441 Da
  • ChemSpider ID2202743

More details:

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

4-{[(3,3-Diméthyl-2-méthylènebicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(3,3-dimethyl-2-methylenbicyclo[2.2.1]hept-1-yl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
1212471-84-5 [RN]
539808-23-6 [RN]
AC1MG29N
AGN-PC-08VZ9G
AKOS002162482
AKOS016290113
More...

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

AF-399/41341337 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.8±26.8 °C
    Index of Refraction: 1.563
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2181.51
    ACD/KOC (pH 5.5): 8540.41
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2181.51
    ACD/KOC (pH 7.4): 8540.40
    Polar Surface Area: 55 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 44.8±5.0 dyne/cm
    Molar Volume: 285.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  0.2527
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.224E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6081
   Biowin2 (Non-Linear Model)     :   0.8434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.5028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5112
   Biowin6 (MITI Non-Linear Model):   0.2330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2905
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4958 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5486
      Log Koc:  3.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.380 (BCF = 2398)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.133E+006  hours   (3.805E+005 days)
    Half-Life from Model Lake : 9.963E+007  hours   (4.151E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00181         3.88         1000       
   Water     4.95            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  28.5            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement