ChemSpider 2D Image | 5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,9'-tetrazolo[5,1-b]quinazoline] | C13H19N5

5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,9'-tetrazolo[5,1-b]quinazoline]

  • Molecular FormulaC13H19N5
  • Average mass245.324 Da
  • Monoisotopic mass245.164047 Da
  • ChemSpider ID4470331

More details:

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

5',6',7',8'-Tetrahydro-1'H-spiro[cyclohexane-1,9'-tetrazolo[5,1-b]quinazoline] [ACD/IUPAC Name]
Spiro[cyclohexane-1,9'(1'H)-tetrazolo[5,1-b]quinazoline], 5',6',7',8'-tetrahydro- [ACD/Index Name]
260054-64-6 [RN]
5',6',7',8'-tetrahydro-3'H-spiro[cyclohexane-1,9'-tetrazolo[5,1-b]quinazoline]
9,9-pentamethylene-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazoline
spiro[5,6,7,8-tetrahydro-1H-tetrazolo[5,1-b]quinazoline-9,1'-cyclohexane]
SPIRO[5,6,7,8-TETRAHYDRO-4H-TETRAZOLO[5,1-B]QUINAZOLINE-9,1'-CYCLOHEXANE]

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

BAS 04238254 [DBID]
MLS000112005 [DBID]
SMR000107923 [DBID]
ZINC00308683 [DBID]
ZINC01244357 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 365.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.7±25.9 °C
    Index of Refraction: 1.790
    Molar Refractivity: 69.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 54.57
    ACD/KOC (pH 5.5): 509.35
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.43
    ACD/KOC (pH 7.4): 946.79
    Polar Surface Area: 52 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 66.5±7.0 dyne/cm
    Molar Volume: 162.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.6E-006 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):  7.436
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.901E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -7.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.0999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5783
 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):  0.000747 Pa (5.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00402 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1890 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2411
      Log Koc:  3.382 

 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 = 2.481 (BCF = 302.9)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+006  hours   (6.193E+004 days)
    Half-Life from Model Lake : 1.621E+007  hours   (6.756E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00474         1.22         1000       
   Water     11.3            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.61            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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