ChemSpider 2D Image | 6,7-Benzomorphan | C12H15N

6,7-Benzomorphan

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID158637

More details:



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

1,2,3,4,5,6-Hexahydro-2,6-methano-3-benzazocine
10-Azatricyclo[7.3.1.02,7]trideca-2,4,6-trien [German] [ACD/IUPAC Name]
10-Azatricyclo[7.3.1.02,7]trideca-2,4,6-triene [ACD/IUPAC Name]
10-Azatricyclo[7.3.1.02,7]tridéca-2,4,6-triène [French] [ACD/IUPAC Name]
2,6-Methano-3-benzazocine, 1,2,3,4,5,6-hexahydro- [ACD/Index Name]
575-19-9 [RN]
6,7-Benzmorphan
6,7-Benzomorphan [Wiki]
6,7-BENZOMORPHAN, (-)-
6,7-BENZOMORPHAN, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

43RTW43622 [DBID]
A8J3S2MS1D [DBID]
UNII:W22378WE0S [DBID]
W22378WE0S [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 137.7±19.7 °C
Index of Refraction: 1.558
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.01
Polar Surface Area: 12 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 166.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00165  (Modified Grain method)
    Subcooled liquid VP: 0.0051 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):  3503
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  660.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -4.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9282
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2690
   Biowin6 (MITI Non-Linear Model):   0.1733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1079
 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):  0.68 Pa (0.0051 mm Hg)
  Log Koa (Koawin est  ): 7.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E-006 
       Octanol/air (Koa) model:  3.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  0.000297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7201 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6244
      Log Koc:  3.795 

 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 = 1.317 (BCF = 20.74)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1145  hours   (47.7 days)
    Half-Life from Model Lake :  1.26E+004  hours   (524.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           2.26         1000       
   Water     22.1            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.227           8.1e+003     0          
     Persistence Time: 959 hr




                    

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