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Search term: MF = 'C_{9}H_{8}Cl_{2}N_{4}O_{2}'
ChemSpider 2D Image | 3,5-Diamino-4-[(2,4-dichlorophenyl)amino]-1,3-oxazol-2(3H)-one | C9H8Cl2N4O2

3,5-Diamino-4-[(2,4-dichlorophenyl)amino]-1,3-oxazol-2(3H)-one

  • Molecular FormulaC9H8Cl2N4O2
  • Average mass275.091 Da
  • Monoisotopic mass274.002441 Da
  • ChemSpider ID1234630

More details:

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

2(3H)-Oxazolone, 3,5-diamino-4-[(2,4-dichlorophenyl)amino]- [ACD/Index Name]
3,5-Diamino-4-[(2,4-dichlorophenyl)amino]-1,3-oxazol-2(3H)-one [ACD/IUPAC Name]
3,5-Diamino-4-[(2,4-dichlorophényl)amino]-1,3-oxazol-2(3H)-one [French] [ACD/IUPAC Name]
3,5-Diamino-4-[(2,4-dichlorphenyl)amino]-1,3-oxazol-2(3H)-on [German] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 373.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.6±30.7 °C
Index of Refraction: 1.741
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.21
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 54.51
Polar Surface Area: 94 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 85.5±3.0 dyne/cm
Molar Volume: 160.6±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  2.159e+004
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.717E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1718
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0675  (months      )
   Biowin4 (Primary Survey Model) :   3.0551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5667
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3553
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.0137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.524 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0965 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.5
      Log Koc:  2.388 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.561E+009  hours   (2.734E+008 days)
    Half-Life from Model Lake : 7.158E+010  hours   (2.982E+009 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       3.03e-006       4.87         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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