ChemSpider 2D Image | (2Z)-1-(5-Chloro-1H-indol-3-yl)-3-hydroxy-3-(1H-tetrazol-5-yl)-2-propen-1-one | C12H8ClN5O2

(2Z)-1-(5-Chloro-1H-indol-3-yl)-3-hydroxy-3-(1H-tetrazol-5-yl)-2-propen-1-one

  • Molecular FormulaC12H8ClN5O2
  • Average mass289.677 Da
  • Monoisotopic mass289.036652 Da
  • ChemSpider ID20118908

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1-(5-Chlor-1H-indol-3-yl)-3-hydroxy-3-(1H-tetrazol-5-yl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2Z)-1-(5-Chloro-1H-indol-3-yl)-3-hydroxy-3-(1H-tetrazol-5-yl)-2-propen-1-one [ACD/IUPAC Name]
(2Z)-1-(5-Chloro-1H-indol-3-yl)-3-hydroxy-3-(1H-tétrazol-5-yl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-, (2Z)- [ACD/Index Name]
1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL473489/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 594.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.4±32.9 °C
Index of Refraction: 1.788
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.03
ACD/KOC (pH 5.5): 78.25
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.22
Polar Surface Area: 108 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 101.5±3.0 dyne/cm
Molar Volume: 173.1±3.0 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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.78E-011 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):  834.5
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12127 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.390E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -16.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5928
   Biowin2 (Non-Linear Model)     :   0.0790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2806
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 16.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  5.13E+003 
   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 =  73.9114 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  969.1
      Log Koc:  2.986 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+015  hours   (4.469E+013 days)
    Half-Life from Model Lake :  1.17E+016  hours   (4.876E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.67e-007       2.74         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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