ChemSpider 2D Image | N-(5-Chloro-2-pyridinyl)-1-(phenylsulfonyl)prolinamide | C16H16ClN3O3S

N-(5-Chloro-2-pyridinyl)-1-(phenylsulfonyl)prolinamide

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID574516

More details:






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

2-Pyrrolidinecarboxamide, N-(5-chloro-2-pyridinyl)-1-(phenylsulfonyl)- [ACD/Index Name]
N-(5-Chlor-2-pyridinyl)-1-(phenylsulfonyl)prolinamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-1-(phenylsulfonyl)prolinamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-1-(phénylsulfonyl)prolinamide [French] [ACD/IUPAC Name]
N-(5-Chloropyridin-2-yl)-1-(phenylsulfonyl)prolinamide
1-(benzenesulfonyl)-N-(5-chloropyridin-2-yl)pyrrolidine-2-carboxamide
1009696-22-3 [RN]
C16H16ClN3O3S
MFCD01141346
N-(5-chloro(2-pyridyl))[1-(phenylsulfonyl)pyrrolidin-2-yl]carboxamide

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

MLS000036358 [DBID]
SMR000041509 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.06
ACD/KOC (pH 5.5): 743.55
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.06
ACD/KOC (pH 7.4): 743.58
Polar Surface Area: 88 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 250.8±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  75.67
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1654.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.318E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -12.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5746
   Biowin2 (Non-Linear Model)     :   0.2060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9377  (months      )
   Biowin4 (Primary Survey Model) :   3.3462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1395
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3588
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3664 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9807
      Log Koc:  3.992 

 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 = 0.938 (BCF = 8.676)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.374E+011  hours   (1.823E+010 days)
    Half-Life from Model Lake : 4.772E+012  hours   (1.988E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       1.54e-005       11.5         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr




                    

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