ChemSpider 2D Image | 4-[(3-Chloro-4-methoxyphenyl)sulfamoyl]-2-furamide | C12H11ClN2O5S

4-[(3-Chloro-4-methoxyphenyl)sulfamoyl]-2-furamide

  • Molecular FormulaC12H11ClN2O5S
  • Average mass330.744 Da
  • Monoisotopic mass330.007721 Da
  • ChemSpider ID4469597

More details:






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

2-Furancarboxamide, 4-[[(3-chloro-4-methoxyphenyl)amino]sulfonyl]- [ACD/Index Name]
4-[(3-Chlor-4-methoxyphenyl)sulfamoyl]-2-furamid [German] [ACD/IUPAC Name]
4-[(3-Chloro-4-methoxyphenyl)sulfamoyl]-2-furamide [ACD/IUPAC Name]
4-[(3-Chloro-4-méthoxyphényl)sulfamoyl]-2-furamide [French] [ACD/IUPAC Name]

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

MLS000117359 [DBID]
SMR000094309 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 523.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.1±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.17
ACD/KOC (pH 5.5): 168.94
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 63.53
Polar Surface Area: 120 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 216.0±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-010  (Modified Grain method)
    Subcooled liquid VP: 1.7E-008 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):  727.6
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.271E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -12.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7497
   Biowin2 (Non-Linear Model)     :   0.7749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1493  (months      )
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0977
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5128
 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):  2.27E-006 Pa (1.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6802 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214
      Log Koc:  2.330 

 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 = 0.243 (BCF = 1.75)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+011  hours   (1.059E+010 days)
    Half-Life from Model Lake : 2.772E+012  hours   (1.155E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.17e-006       7            1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr




                    

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