ChemSpider 2D Image | Methyl (3R)-2-(cyclohexylacetyl)-1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylate | C30H36N2O3

Methyl (3R)-2-(cyclohexylacetyl)-1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID17464434
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(3R)-2-(2-Cyclohexylacétyl)-1-(4-isopropylphényl)-2,3,4,9-tétrahydro-1H-β-carboline-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2-(2-cyclohexylacetyl)-2,3,4,9-tetrahydro-1-[4-(1-methylethyl)phenyl]-, methyl ester, (3R)- [ACD/Index Name]
Methyl (3R)-2-(cyclohexylacetyl)-1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Methyl-(3R)-2-(cyclohexylacetyl)-1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
(3R)-methyl 2-(2-cyclohexylacetyl)-1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
956997-77-6 [RN]
MCULE-8353959632
methyl (3R)-2-(2-cyclohexylacetyl)-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
MolPort-002-519-267
STOCK1N-40725

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.3±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 69868.77
ACD/KOC (pH 5.5): 102121.82
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 69868.77
ACD/KOC (pH 7.4): 102121.82
Polar Surface Area: 62 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 405.4±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-014  (Modified Grain method)
    Subcooled liquid VP: 2.53E-011 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):  0.0003914
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -12.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0162
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0910  (months      )
   Biowin4 (Primary Survey Model) :   3.4632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0589
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2273
 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):  3.37E-009 Pa (2.53E-011 mm Hg)
  Log Koa (Koawin est  ): 20.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  889 
       Octanol/air (Koa) model:  3.32E+007 
   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 = 254.5680 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 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    :  1.905E+007
      Log Koc:  7.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.073 (BCF = 1.184e+004)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+011  hours   (8.459E+009 days)
    Half-Life from Model Lake : 2.215E+012  hours   (9.228E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000824        1.01         1000       
   Water     1.21            1.44e+003    1000       
   Soil      41.4            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 6.05e+003 hr




                    

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