ChemSpider 2D Image | (12bS)-7-(4-Ethylphenyl)-2-(3-isopropoxypropyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione | C29H35N3O3

(12bS)-7-(4-Ethylphenyl)-2-(3-isopropoxypropyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID17467399
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(12bS)-7-(4-Ethylphenyl)-2-(3-isopropoxypropyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(12bS)-7-(4-Ethylphenyl)-2-(3-isopropoxypropyl)-12b-methyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(12bS)-7-(4-Éthylphényl)-2-(3-isopropoxypropyl)-12b-méthyl-2,3,6,7,12,12b-hexahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4-dione, 7-(4-ethylphenyl)-2,3,6,7,12,12b-hexahydro-12b-methyl-2-[3-(1-methylethoxy)propyl]-, (12bS)- [ACD/Index Name]
(12bS)-7-(4-ethylphenyl)-2-(3-isopropoxypropyl)-12b-methyl-2,3,6,7-tetrahydropyrazino[1',2':1,2]pyrido[3,4-b]indole-1,4(12H,12bH)-dione
956999-87-4 [RN]
C29H35N3O3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.6±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1030.32
ACD/KOC (pH 5.5): 4992.11
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1030.32
ACD/KOC (pH 7.4): 4992.11
Polar Surface Area: 66 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 382.7±5.0 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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-016  (Modified Grain method)
    Subcooled liquid VP: 7.5E-013 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):  0.4241
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -13.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5204
   Biowin2 (Non-Linear Model)     :   0.0885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6736  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2356
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5039
 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):  1E-010 Pa (7.5E-013 mm Hg)
  Log Koa (Koawin est  ): 17.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+004 
       Octanol/air (Koa) model:  1.88E+005 
   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 = 266.3379 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.915 Min
   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    :  1.562E+006
      Log Koc:  6.194 

 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 = 2.362 (BCF = 230.1)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.178E+012  hours   (1.741E+011 days)
    Half-Life from Model Lake : 4.557E+013  hours   (1.899E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00117         0.964        1000       
   Water     4.36            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.77            3.89e+004    0          
     Persistence Time: 7.4e+003 hr




                    

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