ChemSpider 2D Image | [(5alpha,8alpha)-6-Methyl-9,10-didehydroergolin-8-yl]methanol | C16H18N2O

[(5α,8α)-6-Methyl-9,10-didehydroergolin-8-yl]methanol

  • Molecular FormulaC16H18N2O
  • Average mass254.327 Da
  • Monoisotopic mass254.141907 Da
  • ChemSpider ID89632

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(5α,8α)-6-Methyl-9,10-didehydroergolin-8-yl]methanol [ACD/IUPAC Name]
[(5α,8α)-6-Methyl-9,10-didehydroergolin-8-yl]methanol [German] [ACD/IUPAC Name]
[(5α,8α)-6-Méthyl-9,10-didéhydroergolin-8-yl]méthanol [French] [ACD/IUPAC Name]
Methanol, 1-[(5α,8α)-9,10-didehydro-6-methylergolin-8-yl]- [ACD/Index Name]
4-23-00-02717 [Beilstein]
9,10-Didehydro-6-methyl-8-hydroxymethylergoline
9,10-Didehydro-6-methylergoline-8β-methanol
Ergoline, 9,10-didehydro-8-hydroxymethyl-6-methyl-
Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8β)- (9CI)
Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8-β)- (9CI)
More...

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

BRN 0088476 [DBID]
NSC 196867 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 465.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 235.5±27.3 °C
Index of Refraction: 1.710
Molar Refractivity: 76.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 36.71
Polar Surface Area: 39 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 195.2±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  722.8
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2082.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.547E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -12.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6346
   Biowin2 (Non-Linear Model)     :   0.2440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1096
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7777
 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):  4.63E-006 Pa (3.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  44.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.2852 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.482 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4606
      Log Koc:  3.663 

 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 = -0.098 (BCF = 0.7985)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+011  hours   (6.754E+009 days)
    Half-Life from Model Lake : 1.768E+012  hours   (7.368E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2e-006          0.21         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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