ChemSpider 2D Image | 8,9-Dimethoxy-5,5-dimethyl-5,6-dihydrotetrazolo[5,1-a]isoquinoline | C13H16N4O2

8,9-Dimethoxy-5,5-dimethyl-5,6-dihydrotetrazolo[5,1-a]isoquinoline

  • Molecular FormulaC13H16N4O2
  • Average mass260.292 Da
  • Monoisotopic mass260.127319 Da
  • ChemSpider ID595986

More details:

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

8,9-Dimethoxy-5,5-dimethyl-5,6-dihydrotetrazolo[5,1-a]isochinolin [German] [ACD/IUPAC Name]
8,9-Diméthoxy-5,5-diméthyl-5,6-dihydrotétrazolo[5,1-a]isoquinoléine [French] [ACD/IUPAC Name]
8,9-Dimethoxy-5,5-dimethyl-5,6-dihydrotetrazolo[5,1-a]isoquinoline [ACD/IUPAC Name]
Tetrazolo[5,1-a]isoquinoline, 5,6-dihydro-8,9-dimethoxy-5,5-dimethyl- [ACD/Index Name]
2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro-1,2,3,4-tetraazolo[5,1-a]isoquinoline
312615-31-9 [RN]
7,8-Dimethoxy-4,4-dimethyl-4,5-dihydro-1,2,3,3a-tetraaza-cyclopenta[a]naphthalene
8,9-dimethoxy-5,5-dimethyl-5,6-dihydrotetraazolo[5,1-a]isoquinoline
8,9-dimethoxy-5,5-dimethyl-6H-tetrazolo[5,1-a]isoquinoline
AC1LECUI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0845/0039587 [DBID]
AG-690/11629338 [DBID]
BAS 00470497 [DBID]
BIM-0016312.P001 [DBID]
CBMicro_016316 [DBID]
MLS000053102 [DBID]
SDCCGMLS-0034590.P002 [DBID]
SMR000069369 [DBID]
ZINC00050562 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 427.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.3±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 70.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.47
    ACD/KOC (pH 5.5): 322.94
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.47
    ACD/KOC (pH 7.4): 322.95
    Polar Surface Area: 62 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 196.2±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  59.07
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  399.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.494E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -6.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7582
   Biowin2 (Non-Linear Model)     :   0.9348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2207  (months      )
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3582
   Biowin6 (MITI Non-Linear Model):   0.1479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2269
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  9.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.00758 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6858 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.435E+004
      Log Koc:  4.157 

 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 = 0.594 (BCF = 3.926)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.138E+005  hours   (1.308E+004 days)
    Half-Life from Model Lake : 3.424E+006  hours   (1.427E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0243          6.01         1000       
   Water     31.1            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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