ChemSpider 2D Image | dimetholizine | C15H24N2O2

dimetholizine

  • Molecular FormulaC15H24N2O2
  • Average mass264.363 Da
  • Monoisotopic mass264.183777 Da
  • ChemSpider ID180950

More details:

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

1-(2-Methoxyphenyl)-4-(3-methoxypropyl)piperazin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-4-(3-methoxypropyl)piperazine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-4-(3-méthoxypropyl)pipérazine [French] [ACD/IUPAC Name]
1-(o-Methoxyphenyl)-4-(3-methoxypropyl)piperazine.
7008-00-6 [RN]
dimetholizine [INN]
dimétholizine [French] [INN]
Dimetholizine [INN]
dimetholizinum [Latin] [INN]
dimetolizina [Spanish] [INN]
More...

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

914 [DBID]
NSC32285 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 113.0±25.1 °C
Index of Refraction: 1.519
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.76
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 9.31
ACD/KOC (pH 7.4): 139.00
Polar Surface Area: 25 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 253.7±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  3535
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -8.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0043
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0386  (months      )
   Biowin4 (Primary Survey Model) :   2.9577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2135
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3358
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 10.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.0222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.64 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.8790 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.748 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.1
      Log Koc:  2.288 

 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 = 0.881 (BCF = 7.6)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.142E+007  hours   (1.309E+006 days)
    Half-Life from Model Lake : 3.427E+008  hours   (1.428E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000213        0.992        1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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