ChemSpider 2D Image | N-({2-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]hydrazino}carbonothioyl)-2-furamide | C16H17N5O6S2

N-({2-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]hydrazino}carbonothioyl)-2-furamide

  • Molecular FormulaC16H17N5O6S2
  • Average mass439.466 Da
  • Monoisotopic mass439.062012 Da
  • ChemSpider ID4230775

More details:

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

2-Furancarboxamide, N-[[2-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenyl]hydrazinyl]thioxomethyl]- [ACD/Index Name]
N-({2-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]hydrazino}carbonothioyl)-2-furamid [German] [ACD/IUPAC Name]
N-({2-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]hydrazino}carbonothioyl)-2-furamide [ACD/IUPAC Name]
N-({2-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phényl]hydrazino}carbonothioyl)-2-furamide [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.07
ACD/KOC (pH 5.5): 242.27
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 10.84
ACD/KOC (pH 7.4): 174.31
Polar Surface Area: 190 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 82.0±3.0 dyne/cm
Molar Volume: 279.7±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 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):  11.59
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.686 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -15.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4434
   Biowin2 (Non-Linear Model)     :   0.0453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0042  (months      )
   Biowin4 (Primary Survey Model) :   3.3107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9010
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9985
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 18.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  3.61E+005 
   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 = 122.0435 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1248
      Log Koc:  3.096 

 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 = 1.262 (BCF = 18.27)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.077E+014  hours   (8.653E+012 days)
    Half-Life from Model Lake : 2.266E+015  hours   (9.44E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.81e-005       2.1          1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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