ChemSpider 2D Image | 1,1'-(1,7-Heptanediyl)bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline) | C29H42N2O4

1,1'-(1,7-Heptanediyl)bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline)

  • Molecular FormulaC29H42N2O4
  • Average mass482.655 Da
  • Monoisotopic mass482.314453 Da
  • ChemSpider ID149761

More details:

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

1,1'-(1,7-Heptandiyl)bis(6,7-dimethoxy-1,2,3,4-tetrahydroisochinolin) [German] [ACD/IUPAC Name]
1,1'-(1,7-Heptanediyl)bis(6,7-diméthoxy-1,2,3,4-tétrahydroisoquinoléine) [French] [ACD/IUPAC Name]
1,1'-(1,7-Heptanediyl)bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline) [ACD/IUPAC Name]
Isoquinoline, 1,1'-(1,7-heptanediyl)bis[1,2,3,4-tetrahydro-6,7-dimethoxy- [ACD/Index Name]
1-[7-(6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLIN-1-YL)HEPTYL]-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE
1'-Heptamethylene-bis-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
53790-93-5 [RN]
54763-94-9 [RN]
Hmbdti

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

NSC44451 [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: 612.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 270.4±21.0 °C
Index of Refraction: 1.529
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 4.71
Polar Surface Area: 61 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 456.7±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 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):  0.1193
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.796E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -13.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4624
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7992  (months      )
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4127
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9672
 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):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 19.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  4.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.5010 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.179 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.409E+007
      Log Koc:  7.974 

 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 = 2.715 (BCF = 519.3)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+012  hours   (7.824E+010 days)
    Half-Life from Model Lake : 2.049E+013  hours   (8.535E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       1.44e-005       0.806        1000       
   Water     3.18            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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