ChemSpider 2D Image | Sinactine | C20H21NO4

Sinactine

  • Molecular FormulaC20H21NO4
  • Average mass339.385 Da
  • Monoisotopic mass339.147064 Da
  • ChemSpider ID4479103

More details:

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

12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizine, 6,6a,11,14-tetrahydro-8,9-dimethoxy- [ACD/Index Name]
38853-67-7 [RN]
8,9-Dimethoxy-6,11,12,14-tetrahydro-6aH-[1,3]dioxolo[4,5-h]isochinolino[2,1-b]isochinolin [German] [ACD/IUPAC Name]
8,9-Diméthoxy-6,11,12,14-tétrahydro-6aH-[1,3]dioxolo[4,5-h]isoquinoléino[2,1-b]isoquinoléine [French] [ACD/IUPAC Name]
8,9-Dimethoxy-6,11,12,14-tetrahydro-6aH-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinoline [ACD/IUPAC Name]
Sinactine
12H-BENZO(A)-1,3-BENZODIOXOLO(4,5-G)QUINOLIZINE, 6,6A,11,14-TETRAHYDRO-8,9-DIMETHOXY-
522-96-3 [RN]
8,9-dimethoxy-6,6a,11,14-tetrahydro-12H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinoline
C17898
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 470.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 139.2±25.9 °C
Index of Refraction: 1.656
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 30.49
ACD/KOC (pH 5.5): 200.41
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 310.61
ACD/KOC (pH 7.4): 2041.82
Polar Surface Area: 40 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 253.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 9.83E-007 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):  1410
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.904E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -8.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0045
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9859  (months      )
   Biowin4 (Primary Survey Model) :   3.1363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0541
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4630
 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):  0.000131 Pa (9.83E-007 mm Hg)
  Log Koa (Koawin est  ): 10.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.453 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 477.5836 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.125 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2053.525146 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.804 Min
   Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.7
      Log Koc:  2.531 

 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 = 0.846 (BCF = 7.015)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+007  hours   (8.61E+005 days)
    Half-Life from Model Lake : 2.254E+008  hours   (9.392E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000332        0.0131       1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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