ChemSpider 2D Image | Domoxin | C16H18N2O2

Domoxin

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID180960

More details:






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

1-(1,4-Benzodioxan-2-yl-methyl)-1-benzylhydrazine.
1685
1-Benzyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)hydrazin [German] [ACD/IUPAC Name]
1-Benzyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)hydrazine [ACD/IUPAC Name]
1-Benzyl-1-(2,3-dihydro-1,4-benzodioxin-2-ylméthyl)hydrazine [French] [ACD/IUPAC Name]
5C0K1GQB2L
61-74-5 [RN]
Domoxin [INN]
Domoxin, (R)-
Domoxin, (S)-
More...

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

IS 2596 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±25.7 °C
Index of Refraction: 1.602
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 18.60
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 24.85
ACD/KOC (pH 7.4): 324.24
Polar Surface Area: 48 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 227.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  269.3
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2697.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.959E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -10.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0108
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4895
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 12.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7279 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.017E+004
      Log Koc:  4.305 

 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 = 0.950 (BCF = 8.905)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+009  hours   (4.769E+007 days)
    Half-Life from Model Lake : 1.249E+010  hours   (5.203E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       8.26e-006       3.79         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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