ChemSpider 2D Image | 2-[(4-Methylcyclohexyl)amino]-2-oxoethyl 2,3,4-trimethoxybenzoate | C19H27NO6

2-[(4-Methylcyclohexyl)amino]-2-oxoethyl 2,3,4-trimethoxybenzoate

  • Molecular FormulaC19H27NO6
  • Average mass365.421 Da
  • Monoisotopic mass365.183838 Da
  • ChemSpider ID6906965

More details:

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

2,3,4-Triméthoxybenzoate de 2-[(4-méthylcyclohexyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[(4-Methylcyclohexyl)amino]-2-oxoethyl 2,3,4-trimethoxybenzoate [ACD/IUPAC Name]
2-[(4-Methylcyclohexyl)amino]-2-oxoethyl-2,3,4-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,3,4-trimethoxy-, 2-[(4-methylcyclohexyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC07512543 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.7±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.75
ACD/KOC (pH 5.5): 711.48
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.75
ACD/KOC (pH 7.4): 711.48
Polar Surface Area: 83 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 310.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-008 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):  13.75
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -11.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3536
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8523
   Biowin6 (MITI Non-Linear Model):   0.6706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0898
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2140 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1092
      Log Koc:  3.038 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.098  days   
  Kb Half-Life at pH 7:       1.262  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.608 (BCF = 40.57)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.736E+010  hours   (1.14E+009 days)
    Half-Life from Model Lake : 2.985E+011  hours   (1.244E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.27e-005       2.67         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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