ChemSpider 2D Image | 2,6-Bis(2,5-dimethoxyphenyl)-3-methyl-4-propyl-4-piperidinol | C25H35NO5

2,6-Bis(2,5-dimethoxyphenyl)-3-methyl-4-propyl-4-piperidinol

  • Molecular FormulaC25H35NO5
  • Average mass429.549 Da
  • Monoisotopic mass429.251526 Da
  • ChemSpider ID4506265

More details:

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

2,6-Bis(2,5-dimethoxyphenyl)-3-methyl-4-propyl-4-piperidinol [ACD/IUPAC Name]
2,6-Bis(2,5-dimethoxyphenyl)-3-methyl-4-propyl-4-piperidinol [German] [ACD/IUPAC Name]
2,6-Bis(2,5-diméthoxyphényl)-3-méthyl-4-propyl-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 2,6-bis(2,5-dimethoxyphenyl)-3-methyl-4-propyl- [ACD/Index Name]
2,6-BIS(2,5-DIMETHOXYPHENYL)-3-METHYL-4-PROPYLPIPERIDIN-4-OL

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

BIM-0004632.P001 [DBID]
CBMicro_004770 [DBID]
EU-0074035 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 290.7±30.1 °C
Index of Refraction: 1.529
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 112.00
ACD/KOC (pH 5.5): 621.09
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 604.75
ACD/KOC (pH 7.4): 3353.54
Polar Surface Area: 69 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 396.4±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-013  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  0.9084
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -14.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0406
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8297  (months      )
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4793
   Biowin6 (MITI Non-Linear Model):   0.1051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3788
 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):  4.83E-009 Pa (3.62E-011 mm Hg)
  Log Koa (Koawin est  ): 19.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  622 
       Octanol/air (Koa) model:  4.84E+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 = 218.3849 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  3.101E+005
      Log Koc:  5.492 

 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 = 3.224 (BCF = 1673)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.779E+012  hours   (3.241E+011 days)
    Half-Life from Model Lake : 8.486E+013  hours   (3.536E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       2.12e-005       1.18         1000       
   Water     5.76            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

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