ChemSpider 2D Image | 2-(4-Methoxyphenyl)-5H-spiro[benzo[h][1,2,4]triazolo[1,5-c]quinazoline-4,1'-cyclopentane] | C24H22N4O

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

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID1452970

More details:






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

2-(4-Methoxyphenyl)-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-(4-methoxyphenyl)- [ACD/Index Name]
836645-52-4 [RN]
c24h22n4o

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

MLS000590817 [DBID]
SMR000219223 [DBID]
ZINC02253227 [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: 1.726
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10567.25
ACD/KOC (pH 5.5): 26420.34
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10567.51
ACD/KOC (pH 7.4): 26420.98
Polar Surface Area: 52 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 283.5±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-009 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):  0.001413
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -10.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.2108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0089  (months      )
   Biowin4 (Primary Survey Model) :   3.1511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0653
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8604
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1028 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.017E+006
      Log Koc:  6.604 

 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 = 4.109 (BCF = 1.287e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+009  hours   (6.361E+007 days)
    Half-Life from Model Lake : 1.665E+010  hours   (6.94E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00154         9.47         1000       
   Water     1.91            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.55e+003 hr




                    

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