ChemSpider 2D Image | 1'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] | C27H32N2O2

1'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline]

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID897238

More details:






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

1'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-1-isochinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] [German] [ACD/IUPAC Name]
1'-(6,7-Diméthoxy-3,3-diméthyl-3,4-dihydro-1-isoquinoléinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] [French] [ACD/IUPAC Name]
1'-(6,7-Dimethoxy-3,3-dimethyl-3,4-dihydro-1-isoquinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'(4'H)-isoquinoline], 1'-(3,4-dihydro-6,7-dimethoxy-3,3-dimethyl-1-isoquinolinyl)- [ACD/Index Name]
1'-(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-4'H-spiro[cyclohexane-1,3'-isoquinoline]
6,7-dimethoxy-3,3-dimethyl-1-spiro[3,4-dihydroisoquinoline-3,1'-cyclohexane]yl-3,4-dihydroisoquinoline

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

A2558/0108975 [DBID]
ZINC00719786 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 572.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 239.0±25.4 °C
Index of Refraction: 1.614
Molar Refractivity: 123.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 7963.29
ACD/KOC (pH 5.5): 16963.82
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18253.83
ACD/KOC (pH 7.4): 38885.27
Polar Surface Area: 43 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 354.0±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.001379
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4159e-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 :   7.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.724E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -6.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5545
   Biowin2 (Non-Linear Model)     :   0.3313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5884  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2109
 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):  2.13E-006 Pa (1.6E-008 mm Hg)
  Log Koa (Koawin est  ): 13.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6189 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+007
      Log Koc:  7.278 

 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 = 4.384 (BCF = 2.421e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+005  hours   (6784 days)
    Half-Life from Model Lake : 1.776E+006  hours   (7.401E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0125          3.54         1000       
   Water     0.767           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.1            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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