ChemSpider 2D Image | 1,1'-Methylenebis(3,3-dimethyl-3,4-dihydroisoquinoline) | C23H26N2

1,1'-Methylenebis(3,3-dimethyl-3,4-dihydroisoquinoline)

  • Molecular FormulaC23H26N2
  • Average mass330.466 Da
  • Monoisotopic mass330.209595 Da
  • ChemSpider ID1039482

More details:

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

1,1'-Methylenebis(3,3-dimethyl-3,4-dihydroisoquinoline)
Isoquinoline, 1,1'-methylenebis[3,4-dihydro-3,3-dimethyl-
1,1'-methanediylbis(3,3-dimethyl-3,4-dihydroisoquinoline)
1-[(3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)methyl]-3,3-dimethyl-3,4-dihydroisoquinoline
1-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3-dimethyl-4H-isoquinoline
133885-47-9 [RN]
bis(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)methane

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

AF-407/32344016 [DBID]
EU-0002255 [DBID]
ZINC01020621 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 444.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 215.1±29.6 °C
    Index of Refraction: 1.602
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 351.22
    ACD/KOC (pH 5.5): 1226.33
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 2979.15
    ACD/KOC (pH 7.4): 10402.19
    Polar Surface Area: 25 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 305.4±7.0 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) =  9.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-006 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):  2.864e-005
       log Kow used: 9.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5131e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.223E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.90  (KowWin est)
  Log Kaw used:  -3.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3317
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8949  (months      )
   Biowin4 (Primary Survey Model) :   2.9270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1304
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1317
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 13.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  17.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0047 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.972E+006
      Log Koc:  6.697 

 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 = 0.841 (BCF = 6.929)
       log Kow used: 9.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      396.1  hours   (16.5 days)
    Half-Life from Model Lake :       4473  hours   (186.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0993          16           1000       
   Water     1.33            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

    Click to predict properties on the Chemicalize site


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