ChemSpider 2D Image | Propyl 4-[(2-furoylcarbamothioyl)amino]benzoate | C16H16N2O4S

Propyl 4-[(2-furoylcarbamothioyl)amino]benzoate

  • Molecular FormulaC16H16N2O4S
  • Average mass332.374 Da
  • Monoisotopic mass332.083069 Da
  • ChemSpider ID1701787

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

4-[(2-Furoylcarbamothioyl)amino]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(2-furanylcarbonyl)amino]thioxomethyl]amino]-, propyl ester [ACD/Index Name]
Propyl 4-[(2-furoylcarbamothioyl)amino]benzoate [ACD/IUPAC Name]
Propyl-4-[(2-furoylcarbamothioyl)amino]benzoat [German] [ACD/IUPAC Name]
347314-21-0 [RN]
4-[3-(Furan-2-carbonyl)-thioureido]-benzoic acid propyl ester
CSCPGTNTFRAIRU-UHFFFAOYSA-N
PROPYL 4-({[(FURAN-2-YL)FORMAMIDO]METHANETHIOYL}AMINO)BENZOATE
propyl 4-(3-(furan-2-carbonyl)thioureido)benzoate
PROPYL 4-(FURAN-2-CARBONYLCARBAMOTHIOYLAMINO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/15009046 [DBID]
ZINC02975376 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.629
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.35
    ACD/KOC (pH 5.5): 516.35
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 33.87
    ACD/KOC (pH 7.4): 403.46
    Polar Surface Area: 113 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 252.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  9.705
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.779E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -10.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1838
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4965  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4771
   Biowin6 (MITI Non-Linear Model):   0.2437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8234
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3635 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.3
      Log Koc:  2.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.257E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.782  years  
  Kb Half-Life at pH 7:     417.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.925 (BCF = 84.07)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+009  hours   (7.026E+007 days)
    Half-Life from Model Lake :  1.84E+010  hours   (7.665E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.000267        4.32         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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