ChemSpider 2D Image | N-Cyclopentyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine | C13H18N6

N-Cyclopentyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine

  • Molecular FormulaC13H18N6
  • Average mass258.322 Da
  • Monoisotopic mass258.159302 Da
  • ChemSpider ID1196682

More details:






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

Cyclopentyl-(5,6,7,8-tetrahydro-1,2,3,3a,9-pentaaza-cyclopenta[b]naphthalen-4-yl)-amine
N-Cyclopentyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]chinazolin-9-amin [German] [ACD/IUPAC Name]
N-Cyclopentyl-5,6,7,8-tetrahydrotetrazolo[5,1-b]quinazolin-9-amine [ACD/IUPAC Name]
N-Cyclopentyl-5,6,7,8-tétrahydrotétrazolo[5,1-b]quinazolin-9-amine [French] [ACD/IUPAC Name]
Tetrazolo[5,1-b]quinazolin-9-amine, N-cyclopentyl-5,6,7,8-tetrahydro- [ACD/Index Name]

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

ASN 09858172 [DBID]
MLS000528253 [DBID]
SMR000120828 [DBID]
ZINC01351190 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.834
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 68 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 70.5±7.0 dyne/cm
Molar Volume: 162.2±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-007  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  166.2
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2773e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.258E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5002
   Biowin2 (Non-Linear Model)     :   0.1959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2296  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1947
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3659
 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):  0.00115 Pa (8.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0864 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3347 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6966
      Log Koc:  3.843 

 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 = 1.200 (BCF = 15.84)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+008  hours   (2.563E+007 days)
    Half-Life from Model Lake :  6.71E+009  hours   (2.796E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.43e-005       5.79         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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