ChemSpider 2D Image | ambasilide | C21H25N3O

ambasilide

  • Molecular FormulaC21H25N3O
  • Average mass335.443 Da
  • Monoisotopic mass335.199768 Da
  • ChemSpider ID8625043

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4-Aminophenyl)[(1R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-3-yl]methanon [German] [ACD/IUPAC Name]
(4-Aminophenyl)[(1R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-3-yl]methanone [ACD/IUPAC Name]
(4-Aminophényl)[(1R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]non-3-yl]méthanone [French] [ACD/IUPAC Name]
4-(((1R,5S)-7-Benzyl-3,7-diazabicyclo[3.3.1]non-3-yl)carbonyl)aniline
83991-25-7 [RN]
ambasilide [INN]
Methanone, (4-aminophenyl)[(1R,5S)-7-(phenylmethyl)-3,7-diazabicyclo[3.3.1]non-3-yl]- [ACD/Index Name]
(4-aminophenyl)-[(1R,5S)-7-(benzyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
(4-aminophenyl)-[(1R,5S)-7-(phenylmethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone

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

012LYD6KXM [DBID]
6265 [DBID]
UNII:012LYD6KXM [DBID]
UNII-012LYD6KXM [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: 531.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.3±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 6.48
ACD/KOC (pH 7.4): 92.11
Polar Surface Area: 50 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 280.4±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-010  (Modified Grain method)
    Subcooled liquid VP: 4.12E-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):  79.44
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.534E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4871
   Biowin2 (Non-Linear Model)     :   0.1987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0359  (months      )
   Biowin4 (Primary Survey Model) :   3.1777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2599
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2537
 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):  5.49E-006 Pa (4.12E-008 mm Hg)
  Log Koa (Koawin est  ): 16.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.546 
       Octanol/air (Koa) model:  1.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.0824 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.135E+004
      Log Koc:  4.496 

 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 = 1.085 (BCF = 12.16)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.176E+013  hours   (4.899E+011 days)
    Half-Life from Model Lake : 1.283E+014  hours   (5.345E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.73e-008       1.11         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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