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Search term: MF = 'C_{15}H_{10}Cl_{2}N_{4}O_{2}'
ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea | C15H10Cl2N4O2

1-(3-Chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea

  • Molecular FormulaC15H10Cl2N4O2
  • Average mass349.172 Da
  • Monoisotopic mass348.018066 Da
  • ChemSpider ID3337168

More details:

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

1-(3-Chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]urea [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-[5-(4-chlorophényl)-1,3,4-oxadiazol-2-yl]urée [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-[5-(4-chlorphenyl)-1,3,4-oxadiazol-2-yl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-chlorophenyl)-N'-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]

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: 1.697
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1301.50
ACD/KOC (pH 5.5): 5900.83
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1297.21
ACD/KOC (pH 7.4): 5881.39
Polar Surface Area: 80 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 228.3±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-011  (Modified Grain method)
    Subcooled liquid VP: 4.42E-009 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):  5.507
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28948 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 :   2.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -12.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2165
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0143  (months      )
   Biowin4 (Primary Survey Model) :   3.0133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2486
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  5.89E-007 Pa (4.42E-009 mm Hg)
  Log Koa (Koawin est  ): 16.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09 
       Octanol/air (Koa) model:  9.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9972 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7242
      Log Koc:  3.860 

 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 = 2.056 (BCF = 113.6)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+011  hours   (1.831E+010 days)
    Half-Life from Model Lake : 4.793E+012  hours   (1.997E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       3.61e-006       7.33         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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