ChemSpider 2D Image | Benzaprinoxide | C20H20ClNO

Benzaprinoxide

  • Molecular FormulaC20H20ClNO
  • Average mass325.832 Da
  • Monoisotopic mass325.123352 Da
  • ChemSpider ID4940767
  • Double-bond stereo - Double-bond stereo


More details:






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

[(3Z)-3-(1-Chlor-5H-dibenzo[a,d][7]annulen-5-yliden)propyl]dimethylaminoxid [German] [ACD/IUPAC Name]
[(3Z)-3-(1-Chloro-5H-dibenzo[a,d][7]annulen-5-ylidene)propyl]dimethylamine oxide [ACD/IUPAC Name]
1-Chloro-N,N-dimethyl-5H-dibenzo[a,d]cycloheptene-D5,g-propylamine N-Oxide
52758-02-8 [RN]
Amine oxide, [(3Z)-3-(1-chloro-5H-dibenzo[a,d]cyclohepten-5-ylidene)propyl]dimethyl- [ACD/Index Name]
Benzaprinoxide [INN]
Oxyde de [(3Z)-3-(1-chloro-5H-dibenzo[a,d][7]annulén-5-ylidène)propyl]diméthylamine [French] [ACD/IUPAC Name]
1-Chloro-N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-δ(sup 5,γ)-propylamine N-oxide
1-Propanamine, 3-(1-chloro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, N-oxide
Benzaprinoxida [Spanish]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 91.20
ACD/KOC (pH 5.5): 850.52
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.72
ACD/KOC (pH 7.4): 957.95
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-016  (Modified Grain method)
    Subcooled liquid VP: 1.15E-013 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):  6.942
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -16.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4095
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0876
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9996
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 18.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  1.22E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.5983 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   188.999985 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.731 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.191E+006
      Log Koc:  6.076 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+015  hours   (4.282E+013 days)
    Half-Life from Model Lake : 1.121E+016  hours   (4.671E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000121        0.133        1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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