ChemSpider 2D Image | 3-Amino-N-(3-methylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide | C21H23N3OS

3-Amino-N-(3-methylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide

  • Molecular FormulaC21H23N3OS
  • Average mass365.492 Da
  • Monoisotopic mass365.156189 Da
  • ChemSpider ID883456

More details:

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

3-Amino-N-(3-methylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(3-methylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(3-méthylphényl)-5,6,7,8,9,10-hexahydrocycloocta[b]thiéno[3,2-e]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Cycloocta[b]thieno[3,2-e]pyridine-2-carboxamide, 3-amino-5,6,7,8,9,10-hexahydro-N-(3-methylphenyl)- [ACD/Index Name]
(3-amino(5,6,7,8,9,10-hexahydrocycloocta[1,2-e]thiopheno[2,3-b]pyridin-2-yl))-N-(3-methylphenyl)carboxamide
3-amino-N-(m-tolyl)-5,6,7,8,9,10-hexahydrocycloocta[b]thieno[3,2-e]pyridine-2-carboxamide
496788-03-5 [RN]
6418-29-7 [RN]
AC1LJJKD
AGN-PC-0JZJ30
More...

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

A3091/0130795 [DBID]
AN-919/40866521 [DBID]
ZINC00691588 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.6±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1010.12
ACD/KOC (pH 5.5): 3452.61
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3409.43
ACD/KOC (pH 7.4): 11653.46
Polar Surface Area: 96 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 286.0±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  0.09147
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -14.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7140
   Biowin2 (Non-Linear Model)     :   0.5828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9778  (months      )
   Biowin4 (Primary Survey Model) :   3.2119  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3562
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5822
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 20.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  3.86E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.5004 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+005
      Log Koc:  5.354 

 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 = 3.571 (BCF = 3723)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.028E+013  hours   (8.449E+011 days)
    Half-Life from Model Lake : 2.212E+014  hours   (9.217E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       2.35e-006       1.07         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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