ChemSpider 2D Image | 1-Phenyl-3-[4-(1-pyrrolidinylsulfonyl)phenyl]urea | C17H19N3O3S

1-Phenyl-3-[4-(1-pyrrolidinylsulfonyl)phenyl]urea

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID638187

More details:






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

1-Phenyl-3-[4-(1-pyrrolidinylsulfonyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-Phenyl-3-[4-(1-pyrrolidinylsulfonyl)phenyl]urea [ACD/IUPAC Name]
1-Phényl-3-[4-(1-pyrrolidinylsulfonyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-phenyl-N'-[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
(phenylamino)-N-[4-(pyrrolidinylsulfonyl)phenyl]carboxamide
1-phenyl-3-(4-pyrrolidin-1-ylsulfonylphenyl)urea
1-phenyl-3-[4-(pyrrolidin-1-ylsulfonyl)phenyl]urea
1-Phenyl-3-[4-(pyrrolidine-1-sulfonyl)-phenyl]-urea
315671-45-5 [RN]
3-PHENYL-1-[4-(PYRROLIDINE-1-SULFONYL)PHENYL]UREA
More...

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

BAS 02283625 [DBID]
BIM-0015653.P001 [DBID]
CBMicro_015624 [DBID]
ZINC00143434 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.85
ACD/KOC (pH 5.5): 905.27
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.85
ACD/KOC (pH 7.4): 905.25
Polar Surface Area: 87 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 247.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  22.36
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.582E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.4757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2847
 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):  7.05E-007 Pa (5.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2623 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8300
      Log Koc:  3.919 

 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 = 1.527 (BCF = 33.67)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.338E+010  hours   (1.391E+009 days)
    Half-Life from Model Lake : 3.641E+011  hours   (1.517E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       6.33e-005       3.82         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement