ChemSpider 2D Image | (10bR)-7-Chloro-10-methyl-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one | C12H13ClN2O

(10bR)-7-Chloro-10-methyl-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one

  • Molecular FormulaC12H13ClN2O
  • Average mass236.697 Da
  • Monoisotopic mass236.071640 Da
  • ChemSpider ID17272681

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(10bR)-7-Chlor-10-methyl-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-on [German] [ACD/IUPAC Name]
(10bR)-7-Chloro-10-methyl-1,3,4,10b-tetrahydropyrazino[2,1-a]isoindol-6(2H)-one [ACD/IUPAC Name]
(10bR)-7-Chloro-10-méthyl-1,3,4,10b-tétrahydropyrazino[2,1-a]isoindol-6(2H)-one [French] [ACD/IUPAC Name]
Pyrazino[2,1-a]isoindol-6(2H)-one, 7-chloro-1,3,4,10b-tetrahydro-10-methyl-, (10bR)- [ACD/Index Name]
(R)-7-chloro-10-methyl-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CHEMBL223292

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.8±28.7 °C
Index of Refraction: 1.646
Molar Refractivity: 62.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 34.27
Polar Surface Area: 32 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 173.3±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-007  (Modified Grain method)
    Subcooled liquid VP: 1.92E-005 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):  2837
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5850.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.079E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -10.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8711
   Biowin2 (Non-Linear Model)     :   0.8819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2814
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8464
 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):  0.00256 Pa (1.92E-005 mm Hg)
  Log Koa (Koawin est  ): 11.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0406 
       Mackay model           :  0.0857 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1121 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1047
      Log Koc:  3.020 

 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 = 0.196 (BCF = 1.572)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+009  hours   (8.873E+007 days)
    Half-Life from Model Lake : 2.323E+010  hours   (9.679E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.59e-006       2.44         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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