ChemSpider 2D Image | Methyl 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)benzoate | C17H21NO2

Methyl 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)benzoate

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID99933
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{(E)-[(2,4-Diméthyl-3-cyclohexén-1-yl)méthylène]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)-, methyl ester
Benzoic acid, 2-[[(1E)-(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]-, methyl ester [ACD/Index Name]
Methyl 2-(((2,4-dimethyl-3-cyclohexen-1-yl)methylene)amino)benzoate
Methyl 2-{(E)-[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{(E)-[(2,4-dimethyl-3-cyclohexen-1-yl)methylen]amino}benzoat [German] [ACD/IUPAC Name]
68845-02-3 [RN]
Benzoic acid,2-[[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]-, methyl ester
Benzoic acid,2-[[(2,4-dimethyl-3-cyclohexen-1-yl)methylene]amino]-,methyl ester
METHYL 2-{[(2,4-DIMETHYLCYCLOHEX-3-EN-1-YL)METHYLIDENE]AMINO}BENZOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 404.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 165.0±23.2 °C
Index of Refraction: 1.544
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2971.20
ACD/KOC (pH 5.5): 10579.99
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3044.20
ACD/KOC (pH 7.4): 10839.92
Polar Surface Area: 39 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 35.6±7.0 dyne/cm
Molar Volume: 255.1±7.0 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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 7.88E-005 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):  1.322
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3025
   Biowin6 (MITI Non-Linear Model):   0.1015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0130
 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):  0.0105 Pa (7.88E-005 mm Hg)
  Log Koa (Koawin est  ): 7.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000286 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.000956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8383 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 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): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.668E+004
      Log Koc:  4.426 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.026 (BCF = 1063)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.48  hours   (1.228 days)
    Half-Life from Model Lake :      459.7  hours   (19.15 days)

 Removal In Wastewater Treatment:
    Total removal:              72.21  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    71.13  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0221          0.513        1000       
   Water     11.9            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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