ChemSpider 2D Image | 6,7-Dimethoxy-2-methyl-2,2',3,3',5',6'-hexahydro-1H-spiro[isoquinoline-4,4'-pyran] | C16H23NO3

6,7-Dimethoxy-2-methyl-2,2',3,3',5',6'-hexahydro-1H-spiro[isoquinoline-4,4'-pyran]

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID720354

More details:

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

6,7-Dimethoxy-2-methyl-2,2',3,3',5',6'-hexahydro-1H-spiro[isoquinoline-4,4'-pyran] [ACD/IUPAC Name]
6,7-Dimethoxy-2-methyl-2,2',3,3',5',6'-hexahydro-1H-spiro[isoquinoline-4,4'-pyran] [German] [ACD/IUPAC Name]
6,7-Diméthoxy-2-méthyl-2,2',3,3',5',6'-hexahydro-1H-spiro[isoquinoline-4,4'-pyran] [French] [ACD/IUPAC Name]
Spiro[isoquinoline-4(1H),4'-[4H]pyran], 2,2',3,3',5',6'-hexahydro-6,7-dimethoxy-2-methyl- [ACD/Index Name]
6,7-dimethoxy-2-methylspiro[1,3-dihydroisoquinoline-4,4'-oxane]
79246-49-4 [RN]
AC1LGO2N
AGN-PC-0JWLX9
CB14381
MolPort-002-508-536
More...

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

CBMicro_014781 [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: 394.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 116.0±25.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.58
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 15.01
    ACD/KOC (pH 7.4): 173.51
    Polar Surface Area: 31 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 45.1±5.0 dyne/cm
    Molar Volume: 240.7±5.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-006  (Modified Grain method)
    Subcooled liquid VP: 7.93E-005 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):  2784
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  931.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -9.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1428
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9944  (months      )
   Biowin4 (Primary Survey Model) :   3.1506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.1164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5112
 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):  0.0106 Pa (7.93E-005 mm Hg)
  Log Koa (Koawin est  ): 11.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.0968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.8014 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  705.2
      Log Koc:  2.848 

 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 = 0.908 (BCF = 8.086)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+008  hours   (5.325E+006 days)
    Half-Life from Model Lake : 1.394E+009  hours   (5.809E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.31e-005       1.55         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement