ChemSpider 2D Image | (1R,7S,8R)-N-Methyl-2-oxa-6-azatricyclo[4.2.1.0~3,7~]nonan-8-amine | C8H14N2O

(1R,7S,8R)-N-Methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine

  • Molecular FormulaC8H14N2O
  • Average mass154.210 Da
  • Monoisotopic mass154.110611 Da
  • ChemSpider ID97039
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(1R,7S,8R)-N-Methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amin [German] [ACD/IUPAC Name]
(1R,7S,8R)-N-Methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine [ACD/IUPAC Name]
(1R,7S,8R)-N-Méthyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine [French] [ACD/IUPAC Name]
2,4-Methano-4H-furo[3,2-b]pyrrol-3-amine, hexahydro-N-methyl-, (2R,3R,3aS)- [ACD/Index Name]
1351-62-8 [RN]
2,4-Methano-4H-furo(3,2-b)pyrrol-3-amine, hexahydro-N-methyl-, (2R-(2-α,3-α,3a-β,4-α,6a-β))-
2,4-Methano-4H-furo(3,2-b)pyrrol-3-amine, hexahydro-N-methyl-, (2R,3R,3aS,4S,6aS)-
2,4-Methano-4H-furo(3,2-b)pyrrole, hexahydro-3-(methylamino)- (7CI)
30484-80-1 [RN]
3148-38-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 232.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.5±25.9 °C
Index of Refraction: 1.573
Molar Refractivity: 42.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 25 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 127.9±5.0 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) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.118  (Modified Grain method)
    Subcooled liquid VP: 0.149 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):  1e+006
       log Kow used: -1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -10.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2753
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3126
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6005
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 8.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  6.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  0.00527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8471 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.6
      Log Koc:  1.609 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.98E+008  hours   (1.242E+007 days)
    Half-Life from Model Lake : 3.251E+009  hours   (1.354E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.42e-005       2.18         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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