ChemSpider 2D Image | Ethyl [4-({2-[(2-isopropyl-5-methylphenoxy)methyl]benzoyl}amino)-2-methoxyphenyl]carbamate | C28H32N2O5

Ethyl [4-({2-[(2-isopropyl-5-methylphenoxy)methyl]benzoyl}amino)-2-methoxyphenyl]carbamate

  • Molecular FormulaC28H32N2O5
  • Average mass476.564 Da
  • Monoisotopic mass476.231110 Da
  • ChemSpider ID4463201

More details:

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

[4-({2-[(2-Isopropyl-5-méthylphénoxy)méthyl]benzoyl}amino)-2-méthoxyphényl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-methoxy-4-[[2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]benzoyl]amino]phenyl]-, ethyl ester [ACD/Index Name]
Ethyl [4-({2-[(2-isopropyl-5-methylphenoxy)methyl]benzoyl}amino)-2-methoxyphenyl]carbamate [ACD/IUPAC Name]
ethyl {2-methoxy-4-[(2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}benzoyl)amino]phenyl}carbamate
Ethyl-[4-({2-[(2-isopropyl-5-methylphenoxy)methyl]benzoyl}amino)-2-methoxyphenyl]carbamat [German] [ACD/IUPAC Name]
carbamic acid, [2-methoxy-4-[[2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]benzoyl]amino]phenyl]-, ethyl ester
ethyl (2-methoxy-4-{[(2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}phenyl)carbonyl]amino}phenyl)carbamate
ethyl (4-(2-((2-isopropyl-5-methylphenoxy)methyl)benzamido)-2-methoxyphenyl)carbamate
ethyl N-[2-methoxy-4-(2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}benzamido)phenyl]carbamate
ETHYL N-{4-[2-(2-ISOPROPYL-5-METHYLPHENOXYMETHYL)BENZAMIDO]-2-METHOXYPHENYL}CARBAMATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3996/0170301 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 551.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.6±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 138.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 9983.54
    ACD/KOC (pH 5.5): 25364.03
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 9988.19
    ACD/KOC (pH 7.4): 25375.84
    Polar Surface Area: 86 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 399.3±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.07E-011 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):  0.001507
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.063e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.948E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -12.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1835
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7791  (months      )
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1228
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0828
 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):  1.43E-009 Pa (1.07E-011 mm Hg)
  Log Koa (Koawin est  ): 19.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+003 
       Octanol/air (Koa) model:  6.28E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5880 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.891E+005
      Log Koc:  5.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.122E-004  L/mol-sec
  Kb Half-Life at pH 8:      70.338  years  
  Kb Half-Life at pH 7:     703.383  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.553 (BCF = 3.575e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+011  hours   (8.427E+009 days)
    Half-Life from Model Lake : 2.206E+012  hours   (9.193E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.00193         1.2          1000       
   Water     1.41            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 5.74e+003 hr

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