ChemSpider 2D Image | 2-[2-(Diphenylmethoxy)ethyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indole | C29H31N3O

2-[2-(Diphenylmethoxy)ethyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indole

  • Molecular FormulaC29H31N3O
  • Average mass437.576 Da
  • Monoisotopic mass437.246704 Da
  • ChemSpider ID152641

More details:

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

2-[2-(Diphenylmethoxy)ethyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol [German] [ACD/IUPAC Name]
2-[2-(Diphenylmethoxy)ethyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indole [ACD/IUPAC Name]
2-[2-(Diphénylméthoxy)éthyl]-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indole [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole, 2-[2-(diphenylmethoxy)ethyl]-1,2,3,4,6,7,12,12a-octahydro- [ACD/Index Name]
72601-09-3 [RN]
Diphenethindole
Pyrazino(1',2':1,6)pyrido(3,4-b)indole, 1,2,3,4,6,7,12,12a-octahydro-2-(2-(diphenylmethoxy)ethyl)-
Pyrazino(1',2':1,6)pyrido(3,4-b)indole, 2-(2-(diphenylmethoxy)ethyl)-1,2,3,4,6,7,12,12a-octahydro-

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

BRN 4591772 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.2±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 15.81
ACD/KOC (pH 5.5): 58.95
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 773.40
ACD/KOC (pH 7.4): 2883.89
Polar Surface Area: 32 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 351.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-010 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):  5.618
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.877E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -15.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0922
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6831  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5719  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5935
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8352
 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):  2.63E-008 Pa (1.97E-010 mm Hg)
  Log Koa (Koawin est  ): 19.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  1.12E+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 = 399.6782 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.268 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    :  2.026E+007
      Log Koc:  7.307 

 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 = 2.465 (BCF = 291.5)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+014  hours   (7.364E+012 days)
    Half-Life from Model Lake : 1.928E+015  hours   (8.033E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       8.86e-008       0.642        1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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