ChemSpider 2D Image | MFCD04066793 | C18H17ClN4OS

MFCD04066793

  • Molecular FormulaC18H17ClN4OS
  • Average mass372.872 Da
  • Monoisotopic mass372.081146 Da
  • ChemSpider ID4696645

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-propanol, 7-(2-chlorophenyl)-1,7-dihydro-5-(2-thienyl)- [ACD/Index Name]
3-[7-(2-Chlorophenyl)-5-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1-propanol [ACD/IUPAC Name]
3-[7-(2-Chlorophényl)-5-(2-thiényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1-propanol [French] [ACD/IUPAC Name]
3-[7-(2-Chlorophenyl)-5-(2-thienyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
3-[7-(2-CHLORO-PHENYL)-5-THIOPHEN-2-YL-4,7-DIHYDRO-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL]-PROPAN-1-OL
3-[7-(2-Chlorphenyl)-5-(2-thienyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-1-propanol [German] [ACD/IUPAC Name]
MFCD04066793
3-[7-(2-chlorophenyl)-5-(2-thienyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
3-[7-(2-chlorophenyl)-5-thiophen-2-yl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
618396-16-0 [RN]

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

EU-0014026 [DBID]
MLS000085106 [DBID]
SMR000015823 [DBID]
ZINC01889875 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 542.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.1±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 101.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.61
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 16.97
ACD/KOC (pH 7.4): 184.31
Polar Surface Area: 88 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 254.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-016  (Modified Grain method)
    Subcooled liquid VP: 2.37E-013 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):  0.3875
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.990E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -14.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5463
   Biowin2 (Non-Linear Model)     :   0.0398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4006
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  3.16E-011 Pa (2.37E-013 mm Hg)
  Log Koa (Koawin est  ): 19.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+004 
       Octanol/air (Koa) model:  1.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.7793 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.776E+005
      Log Koc:  5.249 

 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 = 2.315 (BCF = 206.5)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.522E+013  hours   (1.884E+012 days)
    Half-Life from Model Lake : 4.933E+014  hours   (2.056E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.00103         0.923        1000       
   Water     9.31            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  12.6            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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