ChemSpider 2D Image | 6,6',7,7'-Tetramethoxy-3,3,3',3'-tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisoquinoline | C26H32N2O4

6,6',7,7'-Tetramethoxy-3,3,3',3'-tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisoquinoline

  • Molecular FormulaC26H32N2O4
  • Average mass436.543 Da
  • Monoisotopic mass436.236206 Da
  • ChemSpider ID3568136

More details:

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

1,1'-Biisoquinoline, 3,3',4,4'-tetrahydro-6,6',7,7'-tetramethoxy-3,3,3',3'-tetramethyl- [ACD/Index Name]
6,6',7,7'-Tetramethoxy-3,3,3',3'-tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisochinolin [German] [ACD/IUPAC Name]
6,6',7,7'-Tétraméthoxy-3,3,3',3'-tétraméthyl-3,3',4,4'-tétrahydro-1,1'-biisoquinoléine [French] [ACD/IUPAC Name]
6,6',7,7'-Tetramethoxy-3,3,3',3'-tetramethyl-3,3',4,4'-tetrahydro-1,1'-biisoquinoline [ACD/IUPAC Name]
1-(6,7-dimethoxy-3,3-dimethyl(3,4-dihydroisoquinolyl))-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline
6,7,6',7'-Tetramethoxy-3,3,3',3'-tetramethyl-3,4,3',4'-tetrahydro-[1,1']biisoquinolinyl

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

A2558/0108974 [DBID]
ChemDiv1_028068 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 235.6±25.4 °C
Index of Refraction: 1.571
Molar Refractivity: 123.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2380.61
ACD/KOC (pH 5.5): 8127.13
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3510.47
ACD/KOC (pH 7.4): 11984.33
Polar Surface Area: 62 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 375.9±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.03018
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3747e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.922E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8088
   Biowin2 (Non-Linear Model)     :   0.9710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3822
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  95.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1848 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.346E+007
      Log Koc:  7.370 

 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 = 3.608 (BCF = 4056)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.913E+007  hours   (2.047E+006 days)
    Half-Life from Model Lake :  5.36E+008  hours   (2.233E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.00252         2.19         1000       
   Water     1.92            4.32e+003    1000       
   Soil      66.2            8.64e+003    1000       
   Sediment  31.9            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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