ChemSpider 2D Image | Butinazocine | C18H23NO2

Butinazocine

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID164930

More details:






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

(±)-3-(3-Butyn-1-yl)-11,11-dimethyl-2,3,4,5-tetrahydro-2,6-methano-3-benzazocine-6,8(1H)-diol
(±)-3-(3-Butynyl)-11,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine-6,8-diol
10-(3-Butin-1-yl)-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-1,4-diol [German] [ACD/IUPAC Name]
10-(3-Butyn-1-yl)-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-1,4-diol [ACD/IUPAC Name]
10-(3-Butyn-1-yl)-13,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-triène-1,4-diol [French] [ACD/IUPAC Name]
2,6-Methano-3-benzazocine-6,8(1H)-diol, 3-(3-butyn-1-yl)-2,3,4,5-tetrahydro-11,11-dimethyl- [ACD/Index Name]
3-(3-Butynyl)-1,2,3,4,5,6-hexahydro-11,11-dimethyl-2,6-methano-3-benzazocine-6,8-diol
93821-75-1 [RN]
Butinazocine [INN]
W11ET455ZI

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 235.7±27.4 °C
Index of Refraction: 1.594
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.48
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 13.30
ACD/KOC (pH 7.4): 178.46
Polar Surface Area: 44 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 244.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-007 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):  4949
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5293.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -12.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2090
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8710  (months      )
   Biowin4 (Primary Survey Model) :   2.8123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0982
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5423
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 15.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3956 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9874
      Log Koc:  3.994 

 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 = 1.164 (BCF = 14.59)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+011  hours   (1.436E+010 days)
    Half-Life from Model Lake :  3.76E+012  hours   (1.566E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.25e-007       1.18         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr




                    

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