ChemSpider 2D Image | N-{3-[(2-Methyl-2-propanyl)carbamoyl]phenyl}-2-thiophenecarboxamide | C16H18N2O2S

N-{3-[(2-Methyl-2-propanyl)carbamoyl]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID597505

More details:






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

2-Thiophenecarboxamide, N-[3-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]- [ACD/Index Name]
N-{3-[(2-Methyl-2-propanyl)carbamoyl]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{3-[(2-Methyl-2-propanyl)carbamoyl]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{3-[(2-Méthyl-2-propanyl)carbamoyl]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
309265-98-3 [RN]
5771-67-5 [RN]
N-[3-(tert-butylcarbamoyl)phenyl]thiophene-2-carboxamide
N-{3-[(tert-butylamino)carbonyl]phenyl}-2-thiophenecarboxamide
N-{3-[(tert-butylamino)carbonyl]phenyl}thiophene-2-carboxamide
Thiophene-2-carboxylic acid (3-tert-butylcarbamoyl-phenyl)-amide

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

BAS 00844422 [DBID]
BIM-0032357.P001 [DBID]
CBMicro_032419 [DBID]
ZINC00052824 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.4±23.2 °C
Index of Refraction: 1.617
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.47
ACD/KOC (pH 5.5): 686.70
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.47
ACD/KOC (pH 7.4): 686.69
Polar Surface Area: 86 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 247.7±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-011  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  27.13
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.178 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]:  5.984E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -10.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.9148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2104  (months      )
   Biowin4 (Primary Survey Model) :   3.6689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1922
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5406
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9229 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  362.4
      Log Koc:  2.559 

 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 = 1.682 (BCF = 48.07)
       log Kow used: 3.09 (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:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00255         12.9         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.322           1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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