ChemSpider 2D Image | N-Cyclopropyl-2-{[(5-methyl-3-thienyl)carbonyl]amino}-3-thiophenecarboxamide | C14H14N2O2S2

N-Cyclopropyl-2-{[(5-methyl-3-thienyl)carbonyl]amino}-3-thiophenecarboxamide

  • Molecular FormulaC14H14N2O2S2
  • Average mass306.403 Da
  • Monoisotopic mass306.049683 Da
  • ChemSpider ID2243410

More details:

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

3-Thiophenecarboxamide, N-cyclopropyl-2-[[(5-methyl-3-thienyl)carbonyl]amino]- [ACD/Index Name]
N-Cyclopropyl-2-{[(5-methyl-3-thienyl)carbonyl]amino}-3-thiophencarboxamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-2-{[(5-methyl-3-thienyl)carbonyl]amino}-3-thiophenecarboxamide [ACD/IUPAC Name]
N-Cyclopropyl-2-{[(5-méthyl-3-thiényl)carbonyl]amino}-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-2-{[(5-methyl-3-thienyl)carbonyl]amino}thiophene-3-carboxamide
MFCD06192051
N-[3-(CYCLOPROPYLCARBAMOYL)THIOPHEN-2-YL]-5-METHYLTHIOPHENE-3-CARBOXAMIDE
N-cyclopropyl-2-{[(5-methylthiophen-3-yl)carbonyl]amino}thiophene-3-carboxamide

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

ZINC04750329 [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: 448.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.8±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 81.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.80
ACD/KOC (pH 5.5): 884.30
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.80
ACD/KOC (pH 7.4): 884.30
Polar Surface Area: 115 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 219.1±5.0 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-009 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):  37.97
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0766
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1801
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2537
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 13.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9643 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.64
      Log Koc:  1.745 

 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 = 1.529 (BCF = 33.81)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.319E+009  hours   (9.661E+007 days)
    Half-Life from Model Lake : 2.529E+010  hours   (1.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00256         12.2         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.239           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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