ChemSpider 2D Image | Penniclavine | C16H18N2O2

Penniclavine

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID103117
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(8α)-8-(Hydroxymethyl)-6-methyl-9,10-didehydroergolin-8-ol [ACD/IUPAC Name]
(8α)-8-(Hydroxymethyl)-6-methyl-9,10-didehydroergolin-8-ol [German] [ACD/IUPAC Name]
(8α)-8-(Hydroxyméthyl)-6-méthyl-9,10-didéhydroergolin-8-ol [French] [ACD/IUPAC Name]
28Z5OY3SFA
519-13-1 [RN]
Ergolin-8-ol, 9,10-didehydro-8-(hydroxymethyl)-6-methyl-, (8α)- [ACD/Index Name]
Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8α)-
Penniclavine [Wiki]
9,10-Didehydro-8-hydroxy-6-methylergoline-8β-methanol
Ergoline-8β-methanol, 9,10-didehydro-8-hydroxy-6-methyl-
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.7±30.1 °C
Index of Refraction: 1.743
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 2.84
ACD/KOC (pH 7.4): 52.54
Polar Surface Area: 59 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 192.4±5.0 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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-009 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):  5070
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32818 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -14.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4431
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2200  (months      )
   Biowin4 (Primary Survey Model) :   3.0772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1172
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1514
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 14.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  96.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.2150 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.197 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.2
      Log Koc:  2.323 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.562E+012  hours   (1.901E+011 days)
    Half-Life from Model Lake : 4.977E+013  hours   (2.074E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.46e-006       0.466        1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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