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ChemSpider 2D Image | [4-Chloro-3-(1-pyrrolidinylsulfonyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanone | C19H19ClN2O3S

[4-Chloro-3-(1-pyrrolidinylsulfonyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanone

  • Molecular FormulaC19H19ClN2O3S
  • Average mass390.884 Da
  • Monoisotopic mass390.080475 Da
  • ChemSpider ID1593925

More details:

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

[4-Chlor-3-(1-pyrrolidinylsulfonyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanon [German] [ACD/IUPAC Name]
[4-Chloro-3-(1-pyrrolidinylsulfonyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanone [ACD/IUPAC Name]
[4-Chloro-3-(1-pyrrolidinylsulfonyl)phényl](2,3-dihydro-1H-indol-1-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-chloro-3-(1-pyrrolidinylsulfonyl)phenyl](2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
(4-chloro-3-(pyrrolidin-1-ylsulfonyl)phenyl)(indolin-1-yl)methanone
[4-chloro-3-(pyrrolidin-1-ylsulfonyl)phenyl](2,3-dihydro-1H-indol-1-yl)methanone
1-[4-chloro-3-(pyrrolidine-1-sulfonyl)benzoyl]-2,3-dihydro-1H-indole
756833-55-3 [RN]

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

ZINC02662558 [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: 595.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.9±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 220.11
ACD/KOC (pH 5.5): 1653.73
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 220.11
ACD/KOC (pH 7.4): 1653.73
Polar Surface Area: 66 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 276.2±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  3.368
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6439
   Biowin2 (Non-Linear Model)     :   0.2160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9997  (months      )
   Biowin4 (Primary Survey Model) :   3.2553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5239
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  7.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6286 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+004
      Log Koc:  4.010 

 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 = 2.018 (BCF = 104.3)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.368E+008  hours   (1.82E+007 days)
    Half-Life from Model Lake : 4.765E+009  hours   (1.986E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00437         7.41         1000       
   Water     9.26            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.86            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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