ChemSpider 2D Image | 6'H-Spiro[cyclohexane-1,5'-tetrazolo[5,1-a]isoquinoline] | C14H16N4

6'H-Spiro[cyclohexane-1,5'-tetrazolo[5,1-a]isoquinoline]

  • Molecular FormulaC14H16N4
  • Average mass240.304 Da
  • Monoisotopic mass240.137497 Da
  • ChemSpider ID679984

More details:

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

6'H-Spiro[cyclohexane-1,5'-tetrazolo[5,1-a]isoquinoline] [ACD/IUPAC Name]
Spiro[cyclohexane-1,5'(6'H)-tetrazolo[5,1-a]isoquinoline] [ACD/Index Name]
296244-11-6 [RN]
5,6-dihydrospiro(tetraazolo[5,1-a]isoquinoline-5,1'-cyclohexane)
AC1LFGSM
CHEMBL1447370
FDGWLIPQHYNIJS-UHFFFAOYSA-N
HMS1704P06
HMS2474P05
MolPort-000-698-244
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2201/0092662 [DBID]
AG-690/09440035 [DBID]
BAS 00345107 [DBID]
MLS000525820 [DBID]
SMR000116294 [DBID]
ZINC00268840 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 443.0±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.7±29.6 °C
    Index of Refraction: 1.743
    Molar Refractivity: 70.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 251.75
    ACD/KOC (pH 5.5): 1820.62
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.76
    ACD/KOC (pH 7.4): 1820.70
    Polar Surface Area: 44 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 174.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  2.611
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -4.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5039
   Biowin2 (Non-Linear Model)     :   0.1751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6017
 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):  0.0044 Pa (3.3E-005 mm Hg)
  Log Koa (Koawin est  ): 7.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000682 
       Octanol/air (Koa) model:  1.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.00136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5147 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.242E+005
      Log Koc:  5.351 

 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 = 1.915 (BCF = 82.27)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1026  hours   (42.75 days)
    Half-Life from Model Lake : 1.132E+004  hours   (471.8 days)

 Removal In Wastewater Treatment:
    Total removal:              10.99  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.63            20.5         1000       
   Water     17.5            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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