ChemSpider 2D Image | Methyl [4-({4-[cyclohexyl(methyl)carbamoyl]-1-piperidinyl}sulfonyl)phenyl]carbamate | C21H31N3O5S

Methyl [4-({4-[cyclohexyl(methyl)carbamoyl]-1-piperidinyl}sulfonyl)phenyl]carbamate

  • Molecular FormulaC21H31N3O5S
  • Average mass437.553 Da
  • Monoisotopic mass437.198456 Da
  • ChemSpider ID3300890

More details:

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

[4-({4-[Cyclohexyl(méthyl)carbamoyl]-1-pipéridinyl}sulfonyl)phényl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-[[4-[(cyclohexylmethylamino)carbonyl]-1-piperidinyl]sulfonyl]phenyl]-, methyl ester [ACD/Index Name]
Methyl [4-({4-[cyclohexyl(methyl)carbamoyl]-1-piperidinyl}sulfonyl)phenyl]carbamate [ACD/IUPAC Name]
Methyl [4-({4-[cyclohexyl(methyl)carbamoyl]piperidin-1-yl}sulfonyl)phenyl]carbamate
Methyl-[4-({4-[cyclohexyl(methyl)carbamoyl]-1-piperidinyl}sulfonyl)phenyl]carbamat [German] [ACD/IUPAC Name]
methyl 4-[(4-{[cyclohexyl(methyl)amino]carbonyl}-1-piperidinyl)sulfonyl]phenylcarbamate
METHYL N-[4-[4-[CYCLOHEXYL(METHYL)CARBAMOYL]PIPERIDIN-1-YL]SULFONYLPHENYL]CARBAMATE
N-cyclohexyl(1-{[4-(methoxycarbonylamino)phenyl]sulfonyl}(4-piperidyl))-N-methylcarboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.40
ACD/KOC (pH 5.5): 1124.40
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.40
ACD/KOC (pH 7.4): 1124.40
Polar Surface Area: 104 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 338.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-012  (Modified Grain method)
    Subcooled liquid VP: 4.38E-010 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):  4.475
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -12.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8289
   Biowin2 (Non-Linear Model)     :   0.6215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1313  (months      )
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2703
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2739
 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):  5.84E-008 Pa (4.38E-010 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.4 
       Octanol/air (Koa) model:  374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9595 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 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    :  3403
      Log Koc:  3.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.952  years  
  Kb Half-Life at pH 7:     199.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.645 (BCF = 44.16)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.804E+010  hours   (2.835E+009 days)
    Half-Life from Model Lake : 7.422E+011  hours   (3.093E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000303        3.34         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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