ChemSpider 2D Image | 2-Benzyl-5H-spiro[benzo[h][1,2,4]triazolo[1,5-c]quinazoline-4,1'-cyclopentane] | C24H22N4

2-Benzyl-5H-spiro[benzo[h][1,2,4]triazolo[1,5-c]quinazoline-4,1'-cyclopentane]

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID1043998

More details:






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

2-Benzyl-5H-spiro[benzo[h][1,2,4]triazolo[1,5-c]quinazoline-4,1'-cyclopentane] [ACD/IUPAC Name]
Spiro[benzo[h][1,2,4]triazolo[1,5-c]quinazoline-4(5H),1'-cyclopentane], 2-(phenylmethyl)- [ACD/Index Name]
718601-27-5 [RN]
c24h22n4

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

ZINC01050964 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6326.88
ACD/KOC (pH 5.5): 18300.87
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6327.42
ACD/KOC (pH 7.4): 18302.46
Polar Surface Area: 43 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 56.0±7.0 dyne/cm
Molar Volume: 278.0±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    Subcooled liquid VP: 2.73E-008 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):  0.008201
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6266
   Biowin2 (Non-Linear Model)     :   0.2759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0495  (months      )
   Biowin4 (Primary Survey Model) :   3.0334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2566
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8230
 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):  3.64E-006 Pa (2.73E-008 mm Hg)
  Log Koa (Koawin est  ): 13.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4420 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.706E+007
      Log Koc:  7.756 

 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 = 4.510 (BCF = 3.235e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.525E+005  hours   (1.469E+004 days)
    Half-Life from Model Lake : 3.845E+006  hours   (1.602E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.00803         0.808        1000       
   Water     1.69            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.54e+003 hr




                    

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