ChemSpider 2D Image | Stirocainide | C22H34N2O

Stirocainide

  • Molecular FormulaC22H34N2O
  • Average mass342.518 Da
  • Monoisotopic mass342.267120 Da
  • ChemSpider ID7845233

  • Double-bond stereo - Double-bond stereo

More details:

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

78372-27-7 [RN]
Cycloheptanone, 2-(phenylmethylene)-, O-(2-(bis(1-methylethyl)amino)ethyl)oxime, (E,E)-
Cycloheptanone, 2-(phenylmethylene)-, O-[2-[bis(1-methylethyl)amino]ethyl]oxime, (1E,2E)- [ACD/Index Name]
N-[2-({(E)-[(2E)-2-Benzylidencycloheptyliden]amino}oxy)ethyl]-N-isopropyl-2-propanamin [German] [ACD/IUPAC Name]
N-[2-({(E)-[(2E)-2-Benzylidenecycloheptylidene]amino}oxy)ethyl]-N-isopropyl-2-propanamine [ACD/IUPAC Name]
N-[2-({(E)-[(2E)-2-Benzylidènecycloheptylidène]amino}oxy)éthyl]-N-isopropyl-2-propanamine [French] [ACD/IUPAC Name]
Stirocainide [INN]
(E)-2-Benzylidencycloheptanon (E)-O-(2-(diisopropylamino)ethyl)oxim
(E)-2-Benzylidenecycloheptanone (E)-O-(2-(diisopropylamino)ethyl)oxime
2-[[(2E)-2-(benzylidene)cycloheptylidene]amino]oxyethyl-diisopropyl-amine
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 450.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±31.5 °C
Index of Refraction: 1.524
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 13.68
ACD/KOC (pH 5.5): 29.95
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 35.73
ACD/KOC (pH 7.4): 78.21
Polar Surface Area: 25 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 348.2±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  0.01994
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.584E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -4.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5073
   Biowin2 (Non-Linear Model)     :   0.0929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.0704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2467
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7693
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (Koawin est  ): 11.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  0.0495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1781 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.693E+006
      Log Koc:  6.671 

 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 = 4.293 (BCF = 1.962e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2963  hours   (123.4 days)
    Half-Life from Model Lake : 3.247E+004  hours   (1353 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00833         0.763        1000       
   Water     1.98            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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