ChemSpider 2D Image | N-[(4-Acetylphenyl)carbamothioyl]-2-thiophenecarboxamide | C14H12N2O2S2

N-[(4-Acetylphenyl)carbamothioyl]-2-thiophenecarboxamide

  • Molecular FormulaC14H12N2O2S2
  • Average mass304.387 Da
  • Monoisotopic mass304.034027 Da
  • ChemSpider ID768993

More details:

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

2-Thiophenecarboxamide, N-[[(4-acetylphenyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(4-Acetylphenyl)carbamothioyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[(4-Acetylphenyl)carbamothioyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[(4-Acétylphényl)carbamothioyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[(4-Acetylphenyl)carbamothioyl]thiophene-2-carboxamide
1-(4-ACETYLPHENYL)-3-(THIOPHENE-2-CARBONYL)THIOUREA
MFCD02799445
N-{[(4-acetylphenyl)amino]carbonothioyl}-2-thiophenecarboxamide
N-{[(4-acetylphenyl)amino]carbonothioyl}thiophene-2-carboxamide

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

ZINC00450908 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.60
ACD/KOC (pH 5.5): 270.64
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 11.67
ACD/KOC (pH 7.4): 179.46
Polar Surface Area: 119 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 219.6±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  33.66
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.737E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -11.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0298
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2355
   Biowin6 (MITI Non-Linear Model):   0.0575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4391
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1761 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  24.04
      Log Koc:  1.381 

 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 = 0.747 (BCF = 5.583)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+010  hours   (7.696E+008 days)
    Half-Life from Model Lake : 2.015E+011  hours   (8.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       2.3e-005        4.83         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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