ChemSpider 2D Image | 2,4-Dichlorobenzyl 4-amino-1,2,5-oxadiazole-3-carboxylate | C10H7Cl2N3O3

2,4-Dichlorobenzyl 4-amino-1,2,5-oxadiazole-3-carboxylate

  • Molecular FormulaC10H7Cl2N3O3
  • Average mass288.087 Da
  • Monoisotopic mass286.986450 Da
  • ChemSpider ID3014208

More details:






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

1,2,5-Oxadiazole-3-carboxylic acid, 4-amino-, (2,4-dichlorophenyl)methyl ester [ACD/Index Name]
2,4-Dichlorbenzyl-4-amino-1,2,5-oxadiazol-3-carboxylat [German] [ACD/IUPAC Name]
2,4-Dichlorobenzyl 4-amino-1,2,5-oxadiazole-3-carboxylate [ACD/IUPAC Name]
4-Amino-1,2,5-oxadiazole-3-carboxylate de 2,4-dichlorobenzyle [French] [ACD/IUPAC Name]

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

BIM-0027418.P001 [DBID]
CBMicro_027517 [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: 436.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 399.85
ACD/KOC (pH 5.5): 2535.39
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.85
ACD/KOC (pH 7.4): 2535.39
Polar Surface Area: 91 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 183.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-007  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  30.4
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7655.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.896E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1860
   Biowin2 (Non-Linear Model)     :   0.0502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1546  (months      )
   Biowin4 (Primary Survey Model) :   3.2220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0224
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3681
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6699 E-12 cm3/molecule-sec
      Half-Life =     1.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.6
      Log Koc:  2.132 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.712 (BCF = 51.55)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.203E+007  hours   (2.168E+006 days)
    Half-Life from Model Lake : 5.676E+008  hours   (2.365E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000102        38.5         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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