ChemSpider 2D Image | (Z)-Oxetorone | C21H21NO2

(Z)-Oxetorone

  • Molecular FormulaC21H21NO2
  • Average mass319.397 Da
  • Monoisotopic mass319.157227 Da
  • ChemSpider ID4941167
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-Oxetorone
(3Z)-3-([1]Benzofuro[3,2-c][1]benzoxepin-6(12H)-yliden)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
(3Z)-3-([1]Benzofuro[3,2-c][1]benzoxepin-6(12H)-ylidene)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
(3Z)-3-([1]Benzofuro[3,2-c][1]benzoxépin-6(12H)-ylidène)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
1-Propanamine, 3-benzofuro[3,2-c][1]benzoxepin-6(12H)-ylidene-N,N-dimethyl-, (3Z)- [ACD/Index Name]
3-Benzofuro[3,2-c][1]benzoxepin-6(12H)-ylidene-N,N-dimethyl-1-propanamine
3-(12H-Benzofuro(3,2-c)(1)benzoxepin-6-yliden)-N,N-dimethylpropylamin
N,N-Dimethylbenzofuro(3,2-c)(1)benzoxepin-δ6(12H),γ-propylamine
oxetorona [Spanish] [INN]
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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: 462.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.6±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 7.00
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 29.84
ACD/KOC (pH 7.4): 127.59
Polar Surface Area: 26 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 265.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  0.9967
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5221
   Biowin2 (Non-Linear Model)     :   0.1822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1804  (months      )
   Biowin4 (Primary Survey Model) :   3.1760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0118
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0122
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.1923 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.056E+005
      Log Koc:  5.849 

 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 = 2.793 (BCF = 621.5)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.875E+006  hours   (1.615E+005 days)
    Half-Life from Model Lake : 4.228E+007  hours   (1.762E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00142         0.144        1000       
   Water     9.15            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  9.91            1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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