ChemSpider 2D Image | 2-(Cyclopentylamino)-2-oxoethyl 1-[(2-methyl-5-nitrophenyl)sulfonyl]-4-piperidinecarboxylate | C20H27N3O7S

2-(Cyclopentylamino)-2-oxoethyl 1-[(2-methyl-5-nitrophenyl)sulfonyl]-4-piperidinecarboxylate

  • Molecular FormulaC20H27N3O7S
  • Average mass453.509 Da
  • Monoisotopic mass453.156982 Da
  • ChemSpider ID18252757

More details:

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

1-[(2-Méthyl-5-nitrophényl)sulfonyl]-4-pipéridinecarboxylate de 2-(cyclopentylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(Cyclopentylamino)-2-oxoethyl 1-[(2-methyl-5-nitrophenyl)sulfonyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
2-(Cyclopentylamino)-2-oxoethyl-1-[(2-methyl-5-nitrophenyl)sulfonyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(2-methyl-5-nitrophenyl)sulfonyl]-, 2-(cyclopentylamino)-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.18
ACD/KOC (pH 5.5): 907.51
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.18
ACD/KOC (pH 7.4): 907.51
Polar Surface Area: 147 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 326.6±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  1.612
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.070E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -14.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6656
   Biowin2 (Non-Linear Model)     :   0.8035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0385  (months      )
   Biowin4 (Primary Survey Model) :   3.4509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0561
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2873
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 17.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  8.34E+004 
   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 =  43.3157 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.963 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    :  5088
      Log Koc:  3.707 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.293E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.116  years  
  Kb Half-Life at pH 7:      51.155  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.602 (BCF = 40.04)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+013  hours   (7.379E+011 days)
    Half-Life from Model Lake : 1.932E+014  hours   (8.05E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.79e-005       5.93         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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