ChemSpider 2D Image | N-{[5-(Butyrylamino)-2-chlorophenyl]carbamothioyl}-2-furamide | C16H16ClN3O3S

N-{[5-(Butyrylamino)-2-chlorophenyl]carbamothioyl}-2-furamide

  • Molecular FormulaC16H16ClN3O3S
  • Average mass365.835 Da
  • Monoisotopic mass365.060089 Da
  • ChemSpider ID1102328

More details:






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

2-Furancarboxamide, N-[[[2-chloro-5-[(1-oxobutyl)amino]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[5-(Butyrylamino)-2-chlorophenyl]carbamothioyl}-2-furamide [ACD/IUPAC Name]
N-{[5-(Butyrylamino)-2-chlorophényl]carbamothioyl}-2-furamide [French] [ACD/IUPAC Name]
N-{[5-(Butyrylamino)-2-chlorphenyl]carbamothioyl}-2-furamid [German] [ACD/IUPAC Name]
639051-28-8 [RN]
N-({[5-(butyrylamino)-2-chlorophenyl]amino}carbonothioyl)-2-furamide
N-(4-CHLORO-3-{[(FURAN-2-YLFORMAMIDO)METHANETHIOYL]AMINO}PHENYL)BUTANAMIDE
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]furan-2-carboxamide
N-[4-CHLORO-3-({[(FURAN-2-YL)FORMAMIDO]METHANETHIOYL}AMINO)PHENYL]BUTANAMIDE
N-{[5-(butanoylamino)-2-chlorophenyl]carbamothioyl}furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000579286 [DBID]
SMR000198566 [DBID]
ZINC01142578 [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: 1.671
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.89
ACD/KOC (pH 5.5): 495.02
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 29.61
ACD/KOC (pH 7.4): 358.43
Polar Surface Area: 115 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 259.5±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  7.191
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0214
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0215  (months      )
   Biowin4 (Primary Survey Model) :   3.7709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8700
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 14.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  95.1 
   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 = 126.4031 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 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    :  699.3
      Log Koc:  2.845 

 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 = 1.860 (BCF = 72.43)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.484E+009  hours   (3.535E+008 days)
    Half-Life from Model Lake : 9.255E+010  hours   (3.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.00731         2.03         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.56            1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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