ChemSpider 2D Image | LY-53857 FREE BASE | C23H32N2O3

LY-53857 FREE BASE

  • Molecular FormulaC23H32N2O3
  • Average mass384.512 Da
  • Monoisotopic mass384.241302 Da
  • ChemSpider ID2299208

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(8β)-1-Isopropyl-6-méthylergoline-8-carboxylate de 3-hydroxy-2-butanyle [French] [ACD/IUPAC Name]
32896-53-0 [RN]
3-Hydroxy-2-butanyl (8β)-1-isopropyl-6-methylergoline-8-carboxylate [ACD/IUPAC Name]
3-Hydroxy-2-butanyl-(8β)-1-isopropyl-6-methylergolin-8-carboxylat [German] [ACD/IUPAC Name]
Ergoline-8-carboxylic acid, 6-methyl-1-(1-methylethyl)-, 2-hydroxy-1-methylpropyl ester, (8β)- [ACD/Index Name]
LY-53857 FREE BASE
3-hydroxybutan-2-yl (2R,4R,7R)-6-methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylate
3-hydroxybutan-2-yl (2R,4R,7R)-6-methyl-11-(propan-2-yl)-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylate
3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
LY 53857|LY-53,857
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OK43YC00I7 [DBID]
UNII:OK43YC00I7 [DBID]
LY 53857 [DBID]
LY-53857 [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: 554.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 108.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 12.47
ACD/KOC (pH 5.5): 74.03
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 333.60
ACD/KOC (pH 7.4): 1979.96
Polar Surface Area: 55 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 306.9±7.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-012  (Modified Grain method)
    Subcooled liquid VP: 6.48E-010 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):  4.402
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.448E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -13.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.8425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2451  (months      )
   Biowin4 (Primary Survey Model) :   3.2263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1300
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5756
 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):  8.64E-008 Pa (6.48E-010 mm Hg)
  Log Koa (Koawin est  ): 16.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.7 
       Octanol/air (Koa) model:  6.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.5701 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.582 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.023E+004
      Log Koc:  4.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.313E-003  L/mol-sec
  Kb Half-Life at pH 8:      16.730  years  
  Kb Half-Life at pH 7:     167.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.207 (BCF = 16.11)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.172E+011  hours   (2.572E+010 days)
    Half-Life from Model Lake : 6.734E+012  hours   (2.806E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.68e-005       0.786        1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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