ChemSpider 2D Image | 3-(Cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin | C18H25N

3-(Cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin

  • Molecular FormulaC18H25N
  • Average mass255.398 Da
  • Monoisotopic mass255.198700 Da
  • ChemSpider ID25540

More details:






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

10-(Cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien [German] [ACD/IUPAC Name]
10-(Cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene [ACD/IUPAC Name]
10-(Cyclopropylméthyl)-1,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-triène [French] [ACD/IUPAC Name]
2,6-Methano-3-benzazocine, 3-(cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl- [ACD/Index Name]
3-(Cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin
(2R,6R,11R)-3-(Cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocine
15686-68-7 [RN]
2,6-Methano-3-benzazocine, 3-(cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-, cis-
3-(Cyclopropylmethyl)-1,2,3,4,5,6-hexahydro-cis-6,11-dimethyl-2,6-methano-3-benzazocine
Volazocine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 348.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 148.6±21.7 °C
Index of Refraction: 1.570
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.57
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 7.35
ACD/KOC (pH 7.4): 39.21
Polar Surface Area: 3 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 243.2±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  12.34
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -3.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2914
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0930  (months      )
   Biowin4 (Primary Survey Model) :   2.9693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0787
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5714
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 8.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.000218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.0172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4364 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+005
      Log Koc:  5.133 

 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 = 3.142 (BCF = 1385)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      349.5  hours   (14.56 days)
    Half-Life from Model Lake :       3946  hours   (164.4 days)

 Removal In Wastewater Treatment:
    Total removal:              77.39  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.69  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0444          2.03         1000       
   Water     8.97            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  26.8            1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

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