ChemSpider 2D Image | 5-Chloro-6-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl}-N-(2,2,2-trifluoroethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | C18H18ClF5N6O

5-Chloro-6-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl}-N-(2,2,2-trifluoroethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC18H18ClF5N6O
  • Average mass464.820 Da
  • Monoisotopic mass464.115082 Da
  • ChemSpider ID9583567

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-chloro-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-(2,2,2-trifluoroethyl)- [ACD/Index Name]
5-Chlor-6-{4-[3-(dimethylamino)propoxy]-2,6-difluorphenyl}-N-(2,2,2-trifluorethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
5-Chloro-6-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl}-N-(2,2,2-trifluoroethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
5-Chloro-6-{4-[3-(diméthylamino)propoxy]-2,6-difluorophényl}-N-(2,2,2-trifluoroéthyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 5.24
ACD/KOC (pH 7.4): 34.91
Polar Surface Area: 68 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 311.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  11.83
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.1037
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.1907  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0823
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  2.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7811 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.831E+006
      Log Koc:  6.263 

 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 = 2.018 (BCF = 104.2)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.618E+011  hours   (6.743E+009 days)
    Half-Life from Model Lake : 1.765E+012  hours   (7.356E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       3.03e-007       5.37         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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