ChemSpider 2D Image | LY-79771 FREE BASE | C18H23NO2

LY-79771 FREE BASE

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID151280

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(3S)-3-{[(2R)-2-Hydroxy-2-phenylethyl]amino}butyl]phenol [ACD/IUPAC Name]
4-[(3S)-3-{[(2R)-2-Hydroxy-2-phenylethyl]amino}butyl]phenol [German] [ACD/IUPAC Name]
4-[(3S)-3-{[(2R)-2-Hydroxy-2-phényléthyl]amino}butyl]phénol [French] [ACD/IUPAC Name]
74248-95-6 [RN]
Benzenemethanol, α-[[[(1S)-3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]-, (αR)- [ACD/Index Name]
LY-79771 FREE BASE
4-[(3S)-3-[[(2R)-2-hydroxy-2-phenylethyl]amino]butyl]phenol
4-[(3S)-3-[[(2R)-2-hydroxy-2-phenyl-ethyl]amino]butyl]phenol

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

9K369RLB97 [DBID]
LY-79771 [DBID]
UNII:9K369RLB97 [DBID]
UNII-9K369RLB97 [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: 461.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 133.4±13.5 °C
Index of Refraction: 1.588
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 10.40
Polar Surface Area: 52 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 254.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  1956
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7058.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.187E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2228
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7564  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1788
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3040
 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):  5.35E-006 Pa (4.01E-008 mm Hg)
  Log Koa (Koawin est  ): 16.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  3.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4657 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.785E+004
      Log Koc:  4.252 

 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 = 0.877 (BCF = 7.541)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.727E+011  hours   (3.22E+010 days)
    Half-Life from Model Lake :  8.43E+012  hours   (3.512E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       5.91e-007       1.68         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.234           3.24e+003    0          
     Persistence Time: 771 hr

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