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Search term: MF = 'C_{8}H_{7}ClN_{4}O'
ChemSpider 2D Image | 4-(3-Amino-1H-1,2,4-triazol-5-yl)-2-chlorophenol | C8H7ClN4O

4-(3-Amino-1H-1,2,4-triazol-5-yl)-2-chlorophenol

  • Molecular FormulaC8H7ClN4O
  • Average mass210.620 Da
  • Monoisotopic mass210.030838 Da
  • ChemSpider ID16817756

More details:

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

4-(3-Amino-1H-1,2,4-triazol-5-yl)-2-chlorophenol [ACD/IUPAC Name]
4-(3-Amino-1H-1,2,4-triazol-5-yl)-2-chlorophénol [French] [ACD/IUPAC Name]
4-(3-Amino-1H-1,2,4-triazol-5-yl)-2-chlorphenol [German] [ACD/IUPAC Name]
4-(5-amino-4H-1,2,4-triazol-3-yl)-2-chlorophenol
Phenol, 4-(5-amino-4H-1,2,4-triazol-3-yl)-2-chloro- [ACD/Index Name]
1016534-61-4 [RN]
MFCD09806275

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

Density: 1.6±0.1 g/cm3
Boiling Point: 499.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 256.1±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 131.39
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 45.31
Polar Surface Area: 88 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 88.4±3.0 dyne/cm
Molar Volume: 132.1±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-007 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):  8316
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7578e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -12.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3469
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0229
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0496
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  54.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1915 E-12 cm3/molecule-sec
      Half-Life =     1.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2456
      Log Koc:  3.390 

 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 = 0.424 (BCF = 2.653)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.655E+011  hours   (1.106E+010 days)
    Half-Life from Model Lake : 2.897E+012  hours   (1.207E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.53e-007       35.7         1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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