ChemSpider 2D Image | Adamantan-1-yl(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)methanone | C23H28N2OS

Adamantan-1-yl(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)methanone

  • Molecular FormulaC23H28N2OS
  • Average mass380.546 Da
  • Monoisotopic mass380.192230 Da
  • ChemSpider ID2983708

More details:






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

Adamantan-1-yl(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)methanone [ACD/IUPAC Name]
Adamantan-1-yl(3-amino-6,7,8,9-tétrahydro-5H-cyclohepta[b]thiéno[3,2-e]pyridin-2-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)(tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-adamantyl(3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)methanone
340812-96-6 [RN]
AC1MWSIC
Adamantan-1-yl-(3-amino-6,7,8,9-tetrahydro-5H-1-thia-10-aza-cyclohepta[f]inden-2-yl)-methanone
AGN-PC-0KZLDY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/34440038 [DBID]
ZINC04321114 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.7±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 3812.65
ACD/KOC (pH 5.5): 7863.38
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 19681.89
ACD/KOC (pH 7.4): 40592.89
Polar Surface Area: 84 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 294.9±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-011  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  0.0186
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -10.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2649
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8390  (months      )
   Biowin4 (Primary Survey Model) :   2.8776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2806
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4686
 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):  8.79E-007 Pa (6.59E-009 mm Hg)
  Log Koa (Koawin est  ): 17.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41 
       Octanol/air (Koa) model:  3.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.0474 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.223E+006
      Log Koc:  6.347 

 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 = 3.272 (BCF = 1869)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.44E+009  hours   (1.433E+008 days)
    Half-Life from Model Lake : 3.753E+010  hours   (1.564E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00016         1.09         1000       
   Water     1.91            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.56e+003 hr




                    

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