ChemSpider 2D Image | N-(2-Furylmethyl)-4'-nitro-4-biphenylsulfonamide | C17H14N2O5S

N-(2-Furylmethyl)-4'-nitro-4-biphenylsulfonamide

  • Molecular FormulaC17H14N2O5S
  • Average mass358.368 Da
  • Monoisotopic mass358.062347 Da
  • ChemSpider ID939997

More details:

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

[1,1'-Biphenyl]-4-sulfonamide, N-(2-furanylmethyl)-4'-nitro- [ACD/Index Name]
4'-Nitro-biphenyl-4-sulfonic acid (furan-2-ylmethyl)-amide
N-(2-Furylmethyl)-4'-nitro-4-biphenylsulfonamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4'-nitro-4-biphenylsulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-4'-nitro-4-biphénylsulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4'-nitrobiphenyl-4-sulfonamide
(furan-2-ylmethyl)-amide
311784-71-1 [RN]
4'-Nitro-biphenyl-4-sulfonic acid
4'-NITROBIPHENYL-4-SULFONIC ACID (FURAN-2-YL-METHYL)AMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00439989 [DBID]
CCRIS 4693 [DBID]
ZINC00828178 [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: 552.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.1±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.47
ACD/KOC (pH 5.5): 1451.67
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.85
ACD/KOC (pH 7.4): 1446.70
Polar Surface Area: 114 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 260.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-011  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  2.324
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2719
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2376  (months      )
   Biowin4 (Primary Survey Model) :   3.2223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5069
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4350
 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):  1.14E-006 Pa (8.57E-009 mm Hg)
  Log Koa (Koawin est  ): 12.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  0.839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2795 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.108E+005
      Log Koc:  5.324 

 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 = 1.991 (BCF = 98.05)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.904E+007  hours   (2.043E+006 days)
    Half-Life from Model Lake :  5.35E+008  hours   (2.229E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.0129          2.33         1000       
   Water     10.2            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.879           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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