ChemSpider 2D Image | N-Cyclopentyl-N~2~-[(2,5-dichlorophenyl)sulfonyl]-N~2~-ethylglycinamide | C15H20Cl2N2O3S

N-Cyclopentyl-N2-[(2,5-dichlorophenyl)sulfonyl]-N2-ethylglycinamide

  • Molecular FormulaC15H20Cl2N2O3S
  • Average mass379.302 Da
  • Monoisotopic mass378.057159 Da
  • ChemSpider ID1675625

More details:

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

Acetamide, N-cyclopentyl-2-[[(2,5-dichlorophenyl)sulfonyl]ethylamino]- [ACD/Index Name]
N-Cyclopentyl-N2-[(2,5-dichlorophenyl)sulfonyl]-N2-ethylglycinamide [ACD/IUPAC Name]
N-Cyclopentyl-N2-[(2,5-dichlorophényl)sulfonyl]-N2-éthylglycinamide [French] [ACD/IUPAC Name]
N-Cyclopentyl-N2-[(2,5-dichlorphenyl)sulfonyl]-N2-ethylglycinamid [German] [ACD/IUPAC Name]
838622-78-9 [RN]
N1-cyclopentyl-N2-[(2,5-dichlorophenyl)sulfonyl]-N2-ethylglycinamide
N-Cyclopentyl-2-[(2,5-dichloro-benzenesulfonyl)-ethyl-amino]-acetamide
N-cyclopentyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide

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

ZINC02887330 [DBID]

    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: 1.595
    Molar Refractivity: 92.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 303.27
    ACD/KOC (pH 5.5): 2080.17
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 303.27
    ACD/KOC (pH 7.4): 2080.17
    Polar Surface Area: 75 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 272.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-011  (Modified Grain method)
    Subcooled liquid VP: 7.53E-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):  9.675
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -9.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4123
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8935  (months      )
   Biowin4 (Primary Survey Model) :   3.1752  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0621
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2908
 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):  1E-006 Pa (7.53E-009 mm Hg)
  Log Koa (Koawin est  ): 12.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99 
       Octanol/air (Koa) model:  0.535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2727 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4036
      Log Koc:  3.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.670 (BCF = 46.72)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.446E+007  hours   (3.519E+006 days)
    Half-Life from Model Lake : 9.214E+008  hours   (3.839E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.0109          7.95         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.322           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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