ChemSpider 2D Image | doxaminol | C26H29NO3

doxaminol

  • Molecular FormulaC26H29NO3
  • Average mass403.513 Da
  • Monoisotopic mass403.214752 Da
  • ChemSpider ID61971

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

1-((2-(6,11-Dihydrodibenz[b,e]oxepin-11-yl)ethyl)methylamino)-3-phenoxy-2-propanol
1-{[2-(6,11-Dihydrodibenzo[b,e]oxepin-11-yl)ethyl](methyl)amino}-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-{[2-(6,11-Dihydrodibenzo[b,e]oxepin-11-yl)ethyl](methyl)amino}-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-{[2-(6,11-Dihydrodibenzo[b,e]oxépin-11-yl)éthyl](méthyl)amino}-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
1-{[2-(6,11-Dihydrodibenzo[b,e]oxepin-11-yl)ethyl](methyl)amino}-3-phenoxypropan-2-ol
1RZ4ML637I
2-Propanol, 1-[[2-(6,11-dihydrodibenz[b,e]oxepin-11-yl)ethyl]methylamino]-3-phenoxy- [ACD/Index Name]
5052
55286-56-1 [RN]
6,11-dihydro-n-(2-hydroxy-3-phenoxypropyl)-n-methyldibenz[b,e]oxepin-11-ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BM 10188 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.3±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 10.15
ACD/KOC (pH 5.5): 31.68
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 458.08
ACD/KOC (pH 7.4): 1428.87
Polar Surface Area: 42 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 352.0±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 4.43E-011 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):  0.2954
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.201E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -12.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9555
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0435  (months      )
   Biowin4 (Primary Survey Model) :   3.1976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1672
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0025
 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):  5.91E-009 Pa (4.43E-011 mm Hg)
  Log Koa (Koawin est  ): 17.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  508 
       Octanol/air (Koa) model:  8.59E+004 
   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 = 168.7617 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.834E+005
      Log Koc:  5.263 

 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 = 2.159 (BCF = 144.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.63E+011  hours   (1.929E+010 days)
    Half-Life from Model Lake : 5.051E+012  hours   (2.105E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000322        1.52         1000       
   Water     7.57            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.59            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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