ChemSpider 2D Image | N-{(2S)-4-Cyclopentyl-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxo-2-butanyl}formamide | C23H32N2O5

N-{(2S)-4-Cyclopentyl-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxo-2-butanyl}formamide

  • Molecular FormulaC23H32N2O5
  • Average mass416.511 Da
  • Monoisotopic mass416.231110 Da
  • ChemSpider ID5446048

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Formamide, N-[(1S)-3-cyclopentyl-1-methyl-2-oxo-1-[[(5S)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]methyl]propyl]- [ACD/Index Name]
N-{(2S)-4-Cyclopentyl-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl]-2-methyl-3-oxo-2-butanyl}formamid [German] [ACD/IUPAC Name]
N-{(2S)-4-Cyclopentyl-1-[(5S)-4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl]-2-méthyl-3-oxo-2-butanyl}formamide [French] [ACD/IUPAC Name]
N-{(2S)-4-Cyclopentyl-1-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxo-2-butanyl}formamide [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 582.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.8±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 21.32
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 75.29
ACD/KOC (pH 7.4): 663.56
Polar Surface Area: 77 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 354.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  663.2
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2983.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.195E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -16.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3477
   Biowin2 (Non-Linear Model)     :   0.0482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5331  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2627
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4855
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  2.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6224 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.8
      Log Koc:  2.737 

 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 = 0.710 (BCF = 5.124)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.923E+014  hours   (2.468E+013 days)
    Half-Life from Model Lake : 6.461E+015  hours   (2.692E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       7.44e-009       2.03         1000       
   Water     28.2            4.32e+003    1000       
   Soil      71.7            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.6e+003 hr

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