ChemSpider 2D Image | 2-Amino-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide | C16H18N2OS

2-Amino-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

  • Molecular FormulaC16H18N2OS
  • Average mass286.392 Da
  • Monoisotopic mass286.113983 Da
  • ChemSpider ID632342

More details:






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

2-Amino-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-phényl-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxamide, 2-amino-5,6,7,8-tetrahydro-N-phenyl- [ACD/Index Name]
(2-amino(4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophen-3-yl))-N-benzamide
2-Amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid phenylamide
2-Amino-N-cyclopropyl-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-amino-N-phenyl-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxamide
329068-27-1 [RN]
VS-03925

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

MFCD01176889 [DBID]
ZINC00130306 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.9±28.7 °C
Index of Refraction: 1.680
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 455.42
ACD/KOC (pH 5.5): 2782.85
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 455.42
ACD/KOC (pH 7.4): 2782.88
Polar Surface Area: 83 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 224.6±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  2.791
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.494E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8250
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2494  (months      )
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1821
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8722
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5368 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6805
      Log Koc:  3.833 

 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 = 2.656 (BCF = 453)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.359E+009  hours   (1.399E+008 days)
    Half-Life from Model Lake : 3.664E+010  hours   (1.527E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       3.89e-005       1.24         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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