ChemSpider 2D Image | CBiPES | C21H19N3O2S

CBiPES

  • Molecular FormulaC21H19N3O2S
  • Average mass377.460 Da
  • Monoisotopic mass377.119812 Da
  • ChemSpider ID8040202

More details:






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

CBiPES [Wiki]
Ethanesulfonamide, N-(4'-cyano[1,1'-biphenyl]-3-yl)-N-(3-pyridinylmethyl)- [ACD/Index Name]
N-(4'-Cyan-3-biphenylyl)-N-(3-pyridinylmethyl)ethansulfonamid [German] [ACD/IUPAC Name]
N-(4'-cyano-[1,1'-biphenyl]-3-yl-N-(3-pyridinylmethyl)ethanesulfonamide
N-(4'-Cyano-3-biphenylyl)-N-(3-pyridinylmethyl)ethanesulfonamide [ACD/IUPAC Name]
N-(4'-Cyano-3-biphénylyl)-N-(3-pyridinylméthyl)éthanesulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.2±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 115.33
ACD/KOC (pH 5.5): 1013.25
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.79
ACD/KOC (pH 7.4): 1113.87
Polar Surface Area: 82 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 286.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  15.68
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7203
   Biowin2 (Non-Linear Model)     :   0.6580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0685  (months      )
   Biowin4 (Primary Survey Model) :   3.2192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2799
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2711
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  27.7 
   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 =  33.5490 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.826 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    :  1.067E+005
      Log Koc:  5.028 

 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 = 2.424 (BCF = 265.3)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.568E+008  hours   (1.903E+007 days)
    Half-Life from Model Lake : 4.984E+009  hours   (2.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00985         7.65         1000       
   Water     8.66            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.01            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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