ChemSpider 2D Image | N-(2-Phenylethyl)-2-[(1-pyrrolidinylsulfonyl)amino]benzamide | C19H23N3O3S

N-(2-Phenylethyl)-2-[(1-pyrrolidinylsulfonyl)amino]benzamide

  • Molecular FormulaC19H23N3O3S
  • Average mass373.469 Da
  • Monoisotopic mass373.146027 Da
  • ChemSpider ID1051321

More details:

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

Benzamide, N-(2-phenylethyl)-2-[(1-pyrrolidinylsulfonyl)amino]- [ACD/Index Name]
N-(2-Phenylethyl)-2-[(1-pyrrolidinylsulfonyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(2-Phenylethyl)-2-[(1-pyrrolidinylsulfonyl)amino]benzamide [ACD/IUPAC Name]
N-(2-Phényléthyl)-2-[(1-pyrrolidinylsulfonyl)amino]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-phenethyl-2-(pyrrolidine-1-sulfonylamino)-
N-(2-phenylethyl){2-[(pyrrolidinylsulfonyl)amino]phenyl}carboxamide
N-(2-phenylethyl)-2-[(pyrrolidin-1-ylsulfonyl)amino]benzamide
N-(2-PHENYLETHYL)-2-[(PYRROLIDINE-1-SULFONYL)AMINO]BENZAMIDE
N-Phenethyl-2-(pyrrolidine-1-sulfonylamino)-benzamide

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

A3135/0132549 [DBID]
ChemDiv2_002730 [DBID]
MLS000052126 [DBID]
SMR000081457 [DBID]
ZINC01061738 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.06
ACD/KOC (pH 5.5): 792.32
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 19.48
ACD/KOC (pH 7.4): 192.76
Polar Surface Area: 87 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 283.4±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.71E-010 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):  5.271
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9627
   Biowin2 (Non-Linear Model)     :   0.9412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1257
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9483
 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):  4.95E-008 Pa (3.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.6 
       Octanol/air (Koa) model:  2.54E+003 
   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 =  70.5749 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 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    :  1.128E+004
      Log Koc:  4.052 

 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 = 1.940 (BCF = 87.01)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+011  hours   (7.389E+009 days)
    Half-Life from Model Lake : 1.935E+012  hours   (8.061E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000189        3.64         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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