ChemSpider 2D Image | Deacetylbisacodyl | C18H15NO2

Deacetylbisacodyl

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID62268

More details:

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

210-039-7 [EINECS]
212040 [Beilstein]
4,4'-(2-Pyridinylmethylen)diphenol [German] [ACD/IUPAC Name]
4,4'-(2-Pyridinylmethylene)bis-phenol
4,4'-(2-Pyridinylmethylene)diphenol [ACD/IUPAC Name]
4,4'-(2-Pyridinylméthylène)diphénol [French] [ACD/IUPAC Name]
603-41-8 [RN]
Deacetylbisacodyl
Desacetyl Bisacodyl
Phenol, 4,4'-(2-pyridinylmethylene)bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R09078E41Y [DBID]
BRN 0212040 [DBID]
La-96 [DBID]
UNII:R09078E41Y [DBID]
UNII-R09078E41Y [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 462.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 233.3±27.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.12
    ACD/KOC (pH 5.5): 1019.30
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.38
    ACD/KOC (pH 7.4): 1083.59
    Polar Surface Area: 53 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 222.8±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) =  3.22
    Log Kow (Exper. database match) =  2.84
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.59E-008 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):  4728
       log Kow used: 2.84 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.181E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (exp database)
  Log Kaw used:  -13.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7472
   Biowin2 (Non-Linear Model)     :   0.4568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0709
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4121
 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):  6.12E-006 Pa (4.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  7.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3081 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.326E+005
      Log Koc:  5.367 

 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 = 1.487 (BCF = 30.68)
       log Kow used: 2.84 (expkow database)

 Volatilization from Water:
    Henry LC:  5.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+012  hours   (7.4E+010 days)
    Half-Life from Model Lake : 1.937E+013  hours   (8.073E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.06e-007       3.08         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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