ChemSpider 2D Image | Ethyl 2-[(2,6-dimethylphenyl)amino]-1-cyclohexene-1-carboxylate | C17H23NO2

Ethyl 2-[(2,6-dimethylphenyl)amino]-1-cyclohexene-1-carboxylate

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID622112

More details:

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

1-Cyclohexene-1-carboxylic acid, 2-[(2,6-dimethylphenyl)amino]-, ethyl ester [ACD/Index Name]
2-[(2,6-Diméthylphényl)amino]-1-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
632292-69-4 [RN]
Cyclohex-1-enecarboxylic acid, 2-(2,6-dimethylphenylamino)-, ethyl ester
Ethyl 2-[(2,6-dimethylphenyl)amino]-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(2,6-dimethylphenyl)amino]-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
2-(2,6-Dimethyl-phenylamino)-cyclohex-1-enecarboxylic acid ethyl ester
AC1LEJGB
AGN-PC-0JVBGP
AKOS001755832
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3135/0132535 [DBID]
AO-080/43342605 [DBID]
ZINC00106759 [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: 384.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±27.9 °C
Index of Refraction: 1.575
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 367.01
ACD/KOC (pH 5.5): 2384.51
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.01
ACD/KOC (pH 7.4): 2384.51
Polar Surface Area: 38 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 247.3±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-006  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  0.9572
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -5.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6672
   Biowin2 (Non-Linear Model)     :   0.9208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3212
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8334
 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):  0.00585 Pa (4.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000513 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2607 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2074
      Log Koc:  3.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.142 (BCF = 1388)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.864E+004  hours   (1193 days)
    Half-Life from Model Lake : 3.126E+005  hours   (1.302E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0417          1.57         1000       
   Water     11.1            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  24.8            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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