ChemSpider 2D Image | 3,3,3',3'-Tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisoquinoline | C22H24N2

3,3,3',3'-Tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisoquinoline

  • Molecular FormulaC22H24N2
  • Average mass316.439 Da
  • Monoisotopic mass316.193939 Da
  • ChemSpider ID2730723

More details:

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

1,1'-Biisoquinoline, 3,3',4,4'-tetrahydro-3,3,3',3'-tetramethyl- [ACD/Index Name]
3,3,3',3'-Tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisochinolin [German] [ACD/IUPAC Name]
3,3,3',3'-Tétraméthyl-3,3',4,4'-tétrahydro-1,1'-biisoquinoléine [French] [ACD/IUPAC Name]
3,3,3',3'-Tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisoquinoline [ACD/IUPAC Name]
447429-21-2 [RN]
1-(3,3-dimethyl(3,4-dihydroisoquinolyl))-3,3-dimethyl-3,4-dihydroisoquinoline
3,3,3',3'-Tetramethyl-3,4,3',4'-tetrahydro-[1,1']biisoquinolinyl
ST075592

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

A2553/0108701 [DBID]
EU-0052833 [DBID]
ZINC03672369 [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: 454.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 221.2±32.3 °C
Index of Refraction: 1.609
Molar Refractivity: 100.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5215.75
ACD/KOC (pH 5.5): 14274.33
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7642.41
ACD/KOC (pH 7.4): 20915.53
Polar Surface Area: 25 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 289.3±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) =  7.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  0.001923
       log Kow used: 7.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9896e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.86  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3384
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9259  (months      )
   Biowin4 (Primary Survey Model) :   2.9472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1381
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1577
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5917 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.016E+006
      Log Koc:  6.479 

 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 = 3.638 (BCF = 4343)
       log Kow used: 7.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      514.9  hours   (21.45 days)
    Half-Life from Model Lake :       5766  hours   (240.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.115           17.6         1000       
   Water     1.37            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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