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ChemSpider 2D Image | 2-(Cyclopentylamino)-2-oxoethyl 3,5-bis(2-methyl-2-propanyl)benzoate | C22H33NO3

2-(Cyclopentylamino)-2-oxoethyl 3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID1744432

More details:

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

2-(Cyclopentylamino)-2-oxoethyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
2-(Cyclopentylamino)-2-oxoethyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)benzoate de 2-(cyclopentylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, 2-(cyclopentylamino)-2-oxoethyl ester [ACD/Index Name]

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

ZINC03216521 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 514.2±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±29.8 °C
Index of Refraction: 1.524
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7300.19
ACD/KOC (pH 5.5): 20275.23
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7300.19
ACD/KOC (pH 7.4): 20275.21
Polar Surface Area: 55 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 341.0±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 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):  0.01868
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -7.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5929
   Biowin2 (Non-Linear Model)     :   0.7735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0665  (months      )
   Biowin4 (Primary Survey Model) :   3.4566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4161
   Biowin6 (MITI Non-Linear Model):   0.1192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4067
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  20.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0823 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.104E+004
      Log Koc:  4.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.887E-002  L/mol-sec
  Kb Half-Life at pH 8:     206.387  days   
  Kb Half-Life at pH 7:       5.651  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.226 (BCF = 1.681e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.484E+006  hours   (6.184E+004 days)
    Half-Life from Model Lake : 1.619E+007  hours   (6.746E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0159          12.2         1000       
   Water     1.75            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.2            1.3e+004     0          
     Persistence Time: 5.48e+003 hr

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