ChemSpider 2D Image | 2-Benzyl-5-methoxyisoindoline | C16H17NO

2-Benzyl-5-methoxyisoindoline

  • Molecular FormulaC16H17NO
  • Average mass239.312 Da
  • Monoisotopic mass239.131012 Da
  • ChemSpider ID14542002

More details:

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

127168-89-2 [RN]
1H-Isoindole, 2,3-dihydro-5-methoxy-2-(phenylmethyl)- [ACD/Index Name]
2,3-Dihydro-5-methoxy-2-(phenylmethyl)-1H-isoindole
2-Benzyl-5-methoxyisoindolin [German] [ACD/IUPAC Name]
2-Benzyl-5-methoxyisoindoline [ACD/IUPAC Name]
2-Benzyl-5-méthoxyisoindoline [French] [ACD/IUPAC Name]
[127168-89-2] [RN]
2-benzyl-5-methoxy-1,3-dihydroisoindole
2-Benzyl-5-methoxy-2,3-dihydro-1H-isoindole
MFCD12022623

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 346.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 102.4±30.2 °C
    Index of Refraction: 1.608
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 4.31
    ACD/KOC (pH 5.5): 35.78
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 106.96
    ACD/KOC (pH 7.4): 887.07
    Polar Surface Area: 12 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 211.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  295
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.8077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0096
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7076
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 10.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.00352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.5791 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.052E+004
      Log Koc:  4.312 

 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 = 1.979 (BCF = 95.23)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.755E+005  hours   (7314 days)
    Half-Life from Model Lake : 1.915E+006  hours   (7.979E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0251          1.64         1000       
   Water     13.9            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.96            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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