ChemSpider 2D Image | JDTic | C28H39N3O3

JDTic

  • Molecular FormulaC28H39N3O3
  • Average mass465.628 Da
  • Monoisotopic mass465.299133 Da
  • ChemSpider ID8131755
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R)-7-Hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methyl-2-butanyl}-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3R)-7-Hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphényl)-3,4-diméthyl-1-pipéridinyl]-3-méthyl-2-butanyl}-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3R)-7-Hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-3-methyl-2-butanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-7-hydroxy-N-[(1S)-1-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-2-methylpropyl]-, (3R)- [ACD/Index Name]
JDTic [Wiki]
(3R)-7-hydroxy-N-(1S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl-2-methylpropyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
(3R)-7-hydroxy-N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
(3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
(R)-7-hydroxy-N-((S)-1-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
361444-66-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 135.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 5.40
ACD/KOC (pH 7.4): 39.61
Polar Surface Area: 85 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 412.1±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-017  (Modified Grain method)
    Subcooled liquid VP: 1.7E-014 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):  0.4392
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.306E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -21.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7869
   Biowin2 (Non-Linear Model)     :   0.2052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7114  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4221
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5044
 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):  2.27E-012 Pa (1.7E-014 mm Hg)
  Log Koa (Koawin est  ): 26.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  2.84E+013 
   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 = 389.5587 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.769 Min
   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    :  4.519E+007
      Log Koc:  7.655 

 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 = 2.917 (BCF = 825.9)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+020  hours   (4.966E+018 days)
    Half-Life from Model Lake :   1.3E+021  hours   (5.418E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       1.74e-009       0.659        1000       
   Water     3.35            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  8.2             3.89e+004    0          
     Persistence Time: 8.86e+003 hr




                    

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