ChemSpider 2D Image | 1-(2-Chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea | C9H8ClN5O

1-(2-Chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea

  • Molecular FormulaC9H8ClN5O
  • Average mass237.646 Da
  • Monoisotopic mass237.041733 Da
  • ChemSpider ID11898494

More details:

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

1-(2-Chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea [ACD/IUPAC Name]
1-(2-Chlorophényl)-3-(4H-1,2,4-triazol-4-yl)urée [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)-3-(4H-1,2,4-triazol-4-yl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2-chlorophenyl)-N'-4H-1,2,4-triazol-4-yl- [ACD/Index Name]
1-(2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
1-(2-Chloro-phenyl)-3-[1,2,4]triazol-4-yl-urea
MFCD00454023
N-(2-chlorophenyl)(1,2,4-triazol-4-ylamino)carboxamide

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: 1.700
Molar Refractivity: 60.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 70.68
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.16
Polar Surface Area: 72 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 156.7±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-007  (Modified Grain method)
    Subcooled liquid VP: 8.91E-006 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):  5116
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  593.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4520
   Biowin2 (Non-Linear Model)     :   0.0846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0606
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1388
 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):  0.00119 Pa (8.91E-006 mm Hg)
  Log Koa (Koawin est  ): 12.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0836 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5549 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1115
      Log Koc:  3.047 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+010  hours   (4.193E+008 days)
    Half-Life from Model Lake : 1.098E+011  hours   (4.574E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.32e-006       20.4         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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