ChemSpider 2D Image | J2I8S597G4 | C20H26N2O2

J2I8S597G4

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID115598

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

111974-80-2 [RN]
4-(3-{[(2R)-2-Hydroxy-2-phenylethyl]amino}-3-methylbutyl)benzamid [German] [ACD/IUPAC Name]
4-(3-{[(2R)-2-Hydroxy-2-phenylethyl]amino}-3-methylbutyl)benzamide [ACD/IUPAC Name]
4-(3-{[(2R)-2-Hydroxy-2-phényléthyl]amino}-3-méthylbutyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]-3-methylbutyl]- [ACD/Index Name]
J2I8S597G4
LY-195448 FREE BASE
4-(3-(2-Hydroxy-2-phenyl)ethylamino-3-methylbutyl)benzamide
4-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]-3-methylbutyl]benzamide
Benzamide, 4-(3-((2-hydroxy-2-phenylethyl)amino)-3-methylbutyl)-, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 119123 [DBID]
LY 195448 [DBID]
LY-195448 [DBID]
LY-199123 [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: 513.7±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.5±27.1 °C
Index of Refraction: 1.584
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.03
Polar Surface Area: 75 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 291.3±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  54.6
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.889E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -15.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1137
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.0586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5925
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 18.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  3.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1148 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5038
      Log Koc:  3.702 

 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 = 0.630 (BCF = 4.267)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+014  hours   (6.559E+012 days)
    Half-Life from Model Lake : 1.717E+015  hours   (7.155E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       5.71e-007       2.67         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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