ChemSpider 2D Image | ADL-08-0011 | C23H29NO3

ADL-08-0011

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID8126729

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]propanoic acid [ACD/IUPAC Name]
(2S)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]propansäure [German] [ACD/IUPAC Name]
(S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoic acid
156130-41-5 [RN]
1-Piperidinepropanoic acid, 4-(3-hydroxyphenyl)-3,4-dimethyl-α-(phenylmethyl)-, (αS,3R,4R)- [ACD/Index Name]
Acide (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphényl)-3,4-diméthyl-1-pipéridinyl]propanoïque [French] [ACD/IUPAC Name]
ADL-08-0011
alvimopan metabolite
(??S,3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-??-(phenylmethyl)-1-piperidinepropanoic acid
(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoic acid
More...

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

3I1G16537O [DBID]
UNII:3I1G16537O [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: 552.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 288.0±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 2.25
    ACD/KOC (pH 5.5): 12.10
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 12.03
    Polar Surface Area: 61 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 324.8±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  2.549
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-016  atm-m3/mole
   Group Method:   6.58E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.0973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0635
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6876
 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):  3.79E-008 Pa (2.84E-010 mm Hg)
  Log Koa (Koawin est  ): 15.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.2 
       Octanol/air (Koa) model:  1.28E+003 
   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 = 185.0142 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.231E+005
      Log Koc:  5.349 

 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: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.706E+014  hours   (7.107E+012 days)
    Half-Life from Model Lake : 1.861E+015  hours   (7.753E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.69e-007       1.39         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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