ChemSpider 2D Image | TCMDC-124586 | C13H9ClN4O2

TCMDC-124586

  • Molecular FormulaC13H9ClN4O2
  • Average mass288.689 Da
  • Monoisotopic mass288.041412 Da
  • ChemSpider ID508589

More details:

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

1-(2,1,3-Benzoxadiazol-5-yl)-3-(4-chlorophenyl)urea [ACD/IUPAC Name]
1-(2,1,3-Benzoxadiazol-5-yl)-3-(4-chlorophényl)urée [French] [ACD/IUPAC Name]
1-(2,1,3-Benzoxadiazol-5-yl)-3-(4-chlorphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(Benzo[c][1,2,5]oxadiazol-5-yl)-3-(4-chlorophenyl)urea
N-(2,1,3-benzoxadiazol-5-yl)-N'-(4-chlorophenyl)urea
TCMDC-124586
Urea, N-2,1,3-benzoxadiazol-5-yl-N'-(4-chlorophenyl)- [ACD/Index Name]
Urea, 1-(5-benzofurazanyl)-3-(4-chlorophenyl)-

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

ZINC00171093 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.761
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.41
ACD/KOC (pH 5.5): 909.11
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.25
ACD/KOC (pH 7.4): 907.56
Polar Surface Area: 80 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 185.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-009  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  14.13
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4277
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0830
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  3.96E-005 Pa (2.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0758 
       Octanol/air (Koa) model:  70.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.732 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3534 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1314
      Log Koc:  3.119 

 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 = 2.009 (BCF = 102.1)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.528E+009  hours   (1.47E+008 days)
    Half-Life from Model Lake : 3.848E+010  hours   (1.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1.01e-005       1.23         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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