ChemSpider 2D Image | 7-Chloro-N,N-diethyl-3-(3-fluorophenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine | C19H17ClFN5

7-Chloro-N,N-diethyl-3-(3-fluorophenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine

  • Molecular FormulaC19H17ClFN5
  • Average mass369.823 Da
  • Monoisotopic mass369.115662 Da
  • ChemSpider ID7015401

More details:

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

[1,2,3]Triazolo[1,5-a]quinazolin-5-amine, 7-chloro-N,N-diethyl-3-(3-fluorophenyl)- [ACD/Index Name]
7-Chlor-N,N-diethyl-3-(3-fluorphenyl)[1,2,3]triazolo[1,5-a]chinazolin-5-amin [German] [ACD/IUPAC Name]
7-Chloro-N,N-diethyl-3-(3-fluorophenyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [ACD/IUPAC Name]
7-Chloro-N,N-diéthyl-3-(3-fluorophényl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine [French] [ACD/IUPAC Name]
7-chloro-N,N-diethyl-3-(3-fluorophenyl)-[1,2,3]triazolo[1,5-a]quinazolin-5-amine
931684-39-8 [RN]

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

ZINC07615885 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 570.25
ACD/KOC (pH 5.5): 3268.76
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 570.30
ACD/KOC (pH 7.4): 3269.06
Polar Surface Area: 46 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 270.5±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  0.002515
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6262
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5136  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2922
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4162
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 16.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  9.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9695 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.315E+006
      Log Koc:  6.119 

 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 = 3.953 (BCF = 8983)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+009  hours   (6.899E+007 days)
    Half-Life from Model Lake : 1.806E+010  hours   (7.526E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       3.3e-005        4.01         1000       
   Water     1.15            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.8            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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