ChemSpider 2D Image | 2-Methyl-2-propanyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-piperidinecarboxylate | C18H25ClN2O4

2-Methyl-2-propanyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-piperidinecarboxylate

  • Molecular FormulaC18H25ClN2O4
  • Average mass368.855 Da
  • Monoisotopic mass368.150299 Da
  • ChemSpider ID11112282

More details:

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

1-Piperidinecarboxylic acid, 3-[[(3-chloro-4-methoxyphenyl)amino]carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-[(3-chlor-4-methoxyphenyl)carbamoyl]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
3-[(3-Chloro-4-méthoxyphényl)carbamoyl]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
TERT-BUTYL 3-[(3-CHLORO-4-METHOXYPHENYL)CARBAMOYL]PIPERIDINE-1-CARBOXYLATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 397.67
ACD/KOC (pH 5.5): 2525.48
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 397.68
ACD/KOC (pH 7.4): 2525.50
Polar Surface Area: 68 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 299.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-010  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  1.799
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.015E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6272
   Biowin2 (Non-Linear Model)     :   0.4953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8063  (months      )
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0846
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3355
 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):  8.24E-006 Pa (6.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6173 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2165
      Log Koc:  3.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.978E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.521E+012  years  
  Kb Half-Life at pH 7: 5.521E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.386 (BCF = 243.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+008  hours   (1.748E+007 days)
    Half-Life from Model Lake : 4.577E+009  hours   (1.907E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000255        4.62         1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement