ChemSpider 2D Image | N-[4-(Isobutylcarbamoyl)phenyl]-2-thiophenecarboxamide | C16H18N2O2S

N-[4-(Isobutylcarbamoyl)phenyl]-2-thiophenecarboxamide

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID770374

More details:

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

2-Thiophenecarboxamide, N-[4-[[(2-methylpropyl)amino]carbonyl]phenyl]- [ACD/Index Name]
N-[4-(Isobutylcarbamoyl)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[4-(Isobutylcarbamoyl)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[4-(Isobutylcarbamoyl)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[4-(Isobutylcarbamoyl)phenyl]thiophene-2-carboxamide
N-{4-[(2-methylpropyl)carbamoyl]phenyl}thiophene-2-carboxamide
N-[4-(2-METHYLPROPYLCARBAMOYL)PHENYL]THIOPHENE-2-CARBOXAMIDE
N-{4-[(isobutylamino)carbonyl]phenyl}-2-thiophenecarboxamide
N-{4-[(isobutylamino)carbonyl]phenyl}thiophene-2-carboxamide
Thiophene-2-carboxylic acid (4-isobutylcarbamoyl-phenyl)-amide

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

MLS000681123 [DBID]
SMR000269374 [DBID]
ZINC00452895 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.6±23.2 °C
Index of Refraction: 1.616
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.57
ACD/KOC (pH 5.5): 585.22
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.56
ACD/KOC (pH 7.4): 585.21
Polar Surface Area: 86 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 248.0±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  25.2
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.626E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -10.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8223  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1229
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2667
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 13.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  3.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9372 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  468.3
      Log Koc:  2.671 

 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 = 1.711 (BCF = 51.38)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.586E+008  hours   (1.911E+007 days)
    Half-Life from Model Lake : 5.003E+009  hours   (2.085E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00506         7.79         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.382           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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