ChemSpider 2D Image | 2-[(10-Chloro-9-anthryl)methyl]-1-methyloctahydropyrrolo[1,2-a]pyrazine | C23H25ClN2

2-[(10-Chloro-9-anthryl)methyl]-1-methyloctahydropyrrolo[1,2-a]pyrazine

  • Molecular FormulaC23H25ClN2
  • Average mass364.911 Da
  • Monoisotopic mass364.170624 Da
  • ChemSpider ID2143051

More details:






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

2-[(10-Chlor-9-anthryl)methyl]-1-methyloctahydropyrrolo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
2-[(10-Chloro-9-anthryl)methyl]-1-methyloctahydropyrrolo[1,2-a]pyrazine [ACD/IUPAC Name]
2-[(10-Chloro-9-anthryl)méthyl]-1-méthyloctahydropyrrolo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine, 2-[(10-chloro-9-anthracenyl)methyl]octahydro-1-methyl- [ACD/Index Name]
2-[(10-CHLOROANTHRACEN-9-YL)METHYL]-1-METHYL-3,4,6,7,8,8A-HEXAHYDRO-1H-PYRROLO[1,2-A]PYRAZINE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±25.9 °C
Index of Refraction: 1.693
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 12.66
ACD/KOC (pH 5.5): 40.69
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 630.32
ACD/KOC (pH 7.4): 2025.95
Polar Surface Area: 6 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 291.9±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-010  (Modified Grain method)
    Subcooled liquid VP: 6.31E-008 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):  0.07363
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -9.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0191
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6765  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5799  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4030
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0874
 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):  8.41E-006 Pa (6.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.0703 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.475E+006
      Log Koc:  6.651 

 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 = 3.567 (BCF = 3690)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+008  hours   (7.48E+006 days)
    Half-Life from Model Lake : 1.958E+009  hours   (8.16E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.000149        1.41         1000       
   Water     1.91            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  28.4            3.89e+004    0          
     Persistence Time: 1.12e+004 hr




                    

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