ChemSpider 2D Image | N~2~-[(4-Chlorophenyl)sulfonyl]-N-cyclopropyl-N~2~-methylglycinamide | C12H15ClN2O3S

N2-[(4-Chlorophenyl)sulfonyl]-N-cyclopropyl-N2-methylglycinamide

  • Molecular FormulaC12H15ClN2O3S
  • Average mass302.777 Da
  • Monoisotopic mass302.049194 Da
  • ChemSpider ID1115854

More details:

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

Acetamide, 2-[[(4-chlorophenyl)sulfonyl]methylamino]-N-cyclopropyl- [ACD/Index Name]
N2-[(4-Chlorophenyl)sulfonyl]-N-cyclopropyl-N2-methylglycinamide [ACD/IUPAC Name]
N2-[(4-Chlorophényl)sulfonyl]-N-cyclopropyl-N2-méthylglycinamide [French] [ACD/IUPAC Name]
N2-[(4-Chlorphenyl)sulfonyl]-N-cyclopropyl-N2-methylglycinamid [German] [ACD/IUPAC Name]
2-[(4-Chloro-benzenesulfonyl)-methyl-amino]-N-cyclopropyl-acetamide
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
593245-06-8 [RN]
N2-[(4-chlorophenyl)sulfonyl]-N1-cyclopropyl-N2-methylglycinamide
N-CYCLOPROPYL-2-(N-METHYL4-CHLOROBENZENESULFONAMIDO)ACETAMIDE

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

ZINC01163819 [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: 1.611
    Molar Refractivity: 73.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.08
    ACD/KOC (pH 5.5): 207.04
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.08
    ACD/KOC (pH 7.4): 207.04
    Polar Surface Area: 75 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 212.5±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1793
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2677.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.555E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -9.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   0.3509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0788
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7699
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 10.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.00701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8699 E-12 cm3/molecule-sec
      Half-Life =     0.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.4
      Log Koc:  2.570 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+008  hours   (5.442E+006 days)
    Half-Life from Model Lake : 1.425E+009  hours   (5.937E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000718        18.5         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement