ChemSpider 2D Image | (5Z)-6-Methyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol | C11H13NO2

(5Z)-6-Methyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol

  • Molecular FormulaC11H13NO2
  • Average mass191.226 Da
  • Monoisotopic mass191.094635 Da
  • ChemSpider ID171408
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-6-Methyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol [ACD/IUPAC Name]
(5Z)-6-Methyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol [German] [ACD/IUPAC Name]
(5Z)-6-Méthyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol [French] [ACD/IUPAC Name]
2H-1,5-Benzoxazocin-3-ol, 3,4-dihydro-6-methyl-, (5Z)- [ACD/Index Name]
(±)-6-Methyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol
25684-28-0 [RN]
2H-1,5-Benzoxazocin-3-ol, 3,4-dihydro-6-methyl-, (±)-
Compound 15219
DL-3,4-Dihydro-3-hydroxy-6-methyl-1,5-benzoxazocine

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

BRN 4915163 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 324.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 149.8±27.9 °C
Index of Refraction: 1.579
Molar Refractivity: 53.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 76.24
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 112.15
Polar Surface Area: 42 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 160.2±7.0 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-006  (Modified Grain method)
    Subcooled liquid VP: 3.24E-005 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):  138.1
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -7.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9471
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5848
   Biowin6 (MITI Non-Linear Model):   0.5438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4850
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00432 Pa (3.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  0.00871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  0.411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5341 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115.2
      Log Koc:  2.061 

 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 = 1.595 (BCF = 39.33)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+006  hours   (5.127E+004 days)
    Half-Life from Model Lake : 1.342E+007  hours   (5.593E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0116          5.76         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.275           3.24e+003    0          
     Persistence Time: 763 hr




                    

Click to predict properties on the Chemicalize site






Advertisement