ChemSpider 2D Image | Ethyl 4-[(5-{[4-(2-methyl-2-propanyl)cyclohexyl]oxy}-5-oxopentanoyl)amino]benzoate | C24H35NO5

Ethyl 4-[(5-{[4-(2-methyl-2-propanyl)cyclohexyl]oxy}-5-oxopentanoyl)amino]benzoate

  • Molecular FormulaC24H35NO5
  • Average mass417.538 Da
  • Monoisotopic mass417.251526 Da
  • ChemSpider ID4099106

More details:






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

4-[(5-{[4-(2-Méthyl-2-propanyl)cyclohexyl]oxy}-5-oxopentanoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[5-[[4-(1,1-dimethylethyl)cyclohexyl]oxy]-1,5-dioxopentyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(5-{[4-(2-methyl-2-propanyl)cyclohexyl]oxy}-5-oxopentanoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(5-{[4-(2-methyl-2-propanyl)cyclohexyl]oxy}-5-oxopentanoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(tert-butyl)cyclohexyl 4-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}butanoate
4-[4-(4-tert-Butyl-cyclohexyloxycarbonyl)-butyrylamino]-benzoic acid ethyl ester
ethyl 4-({5-[(4-tert-butylcyclohexyl)oxy]-5-oxopentanoyl}amino)benzoate
ETHYL 4-{5-[(4-TERT-BUTYLCYCLOHEXYL)OXY]-5-OXOPENTANAMIDO}BENZOATE

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

A3496/0148237 [DBID]
ZINC04689345 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.7±25.9 °C
Index of Refraction: 1.525
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24780.29
ACD/KOC (pH 5.5): 48628.04
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24780.29
ACD/KOC (pH 7.4): 48628.04
Polar Surface Area: 82 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 376.8±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 9.95E-009 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):  0.008258
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9233
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6876
   Biowin6 (MITI Non-Linear Model):   0.4042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7195
 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):  1.33E-006 Pa (9.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  1.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8338 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9114
      Log Koc:  3.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.339E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.267  days   
  Kb Half-Life at pH 7:       4.114  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.223 (BCF = 1.671e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.571E+008  hours   (3.988E+007 days)
    Half-Life from Model Lake : 1.044E+010  hours   (4.35E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.000565        9.94         1000       
   Water     2.35            900          1000       
   Soil      44              1.8e+003     1000       
   Sediment  53.7            8.1e+003     0          
     Persistence Time: 3.73e+003 hr




                    

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