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ChemSpider 2D Image | N-{[4-(Isobutyrylamino)-3-methoxyphenyl]carbamothioyl}-2-furamide | C17H19N3O4S

N-{[4-(Isobutyrylamino)-3-methoxyphenyl]carbamothioyl}-2-furamide

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID1042996

More details:






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

2-Furancarboxamide, N-[[[3-methoxy-4-[(2-methyl-1-oxopropyl)amino]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(Isobutyrylamino)-3-methoxyphenyl]carbamothioyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[4-(Isobutyrylamino)-3-methoxyphenyl]carbamothioyl}-2-furamide [ACD/IUPAC Name]
N-{[4-(Isobutyrylamino)-3-méthoxyphényl]carbamothioyl}-2-furamide [French] [ACD/IUPAC Name]
689766-08-3 [RN]
AC1LOL1A
AGN-PC-0K2GIT
AP-970/43012384
CHEMBL1416792
MLS000672338
More...

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

ZINC01049532 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.86
ACD/KOC (pH 5.5): 203.75
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 115.26
Polar Surface Area: 125 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 271.9±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  81.08
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3378
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1797  (months      )
   Biowin4 (Primary Survey Model) :   4.0197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2119
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6667
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 14.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  74.6 
   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 = 208.8454 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  263
      Log Koc:  2.420 

 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 = 0.936 (BCF = 8.621)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+011  hours   (4.375E+009 days)
    Half-Life from Model Lake : 1.146E+012  hours   (4.773E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000818        1.23         1000       
   Water     20.8            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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