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ChemSpider 2D Image | {1-[(2-Methoxyphenanthro[2,3-d][1,3]dioxol-5-yl)methyl]-4-piperidinyl}methanol | C23H25NO4

{1-[(2-Methoxyphenanthro[2,3-d][1,3]dioxol-5-yl)methyl]-4-piperidinyl}methanol

  • Molecular FormulaC23H25NO4
  • Average mass379.449 Da
  • Monoisotopic mass379.178345 Da
  • ChemSpider ID17591095

More details:

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

{1-[(2-Methoxyphenanthro[2,3-d][1,3]dioxol-5-yl)methyl]-4-piperidinyl}methanol [German] [ACD/IUPAC Name]
{1-[(2-Methoxyphenanthro[2,3-d][1,3]dioxol-5-yl)methyl]-4-piperidinyl}methanol [ACD/IUPAC Name]
{1-[(2-Méthoxyphénanthro[2,3-d][1,3]dioxol-5-yl)méthyl]-4-pipéridinyl}méthanol [French] [ACD/IUPAC Name]
{1-[(2-methoxyphenanthro[2,3-d][1,3]dioxol-5-yl)methyl]piperidin-4-yl}methanol
4-Piperidinemethanol, 1-[(2-methoxyphenanthro[2,3-d][1,3]dioxol-5-yl)methyl]- [ACD/Index Name]
N-(2,3-methylenedioxy-6-methoxyphenanthr-9-ylmethyl)-L-4-piperidinem ethanol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 300.4±28.7 °C
Index of Refraction: 1.665
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 9.48
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 80.72
ACD/KOC (pH 7.4): 477.43
Polar Surface Area: 51 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 297.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-014  (Modified Grain method)
    Subcooled liquid VP: 9.7E-012 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):  0.4177
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.849E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -14.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9161
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0914  (months      )
   Biowin4 (Primary Survey Model) :   3.3731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3998
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7661
 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):  1.29E-009 Pa (9.7E-012 mm Hg)
  Log Koa (Koawin est  ): 18.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  2.2E+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 = 309.6687 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.869 Min
   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    :  5.678E+004
      Log Koc:  4.754 

 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 = 2.157 (BCF = 143.6)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+013  hours   (4.914E+011 days)
    Half-Life from Model Lake : 1.287E+014  hours   (5.361E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       5.92e-005       0.829        1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.4             1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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