ChemSpider 2D Image | N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-L-valine | C20H28N2O5

N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-L-valine

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID5934894
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2(1H)-Isoquinolinecarboxylic acid, 3-[[[(1S)-1-carboxy-2-methylpropyl]amino]carbonyl]-3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3S)- [ACD/Index Name]
N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}-L-valin [German] [ACD/IUPAC Name]
N-{[(3S)-2-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}-L-valine [French] [ACD/IUPAC Name]
N-{[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}-L-valine [ACD/IUPAC Name]
(2S)-3-methyl-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
(S)-2-((S)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-methylbutanoic acid
150609-49-7 [RN]
C20H28N2O5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 588.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.9±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.24
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 316.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 3.93E-009 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):  6.923
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  847.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.853E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8014
   Biowin2 (Non-Linear Model)     :   0.7028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8673  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2413
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0802
 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):  5.24E-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 14.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2530 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2021
      Log Koc:  3.306 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.774E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.804E+011  years  
  Kb Half-Life at pH 7: 3.804E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+010  hours   (7.373E+008 days)
    Half-Life from Model Lake :  1.93E+011  hours   (8.043E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.000164        5.21         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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