ChemSpider 2D Image | 4-Amino-N-[(2,4-dichlorobenzyl)oxy]-N'-(2-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide | C17H15Cl2N5O2

4-Amino-N-[(2,4-dichlorobenzyl)oxy]-N'-(2-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

  • Molecular FormulaC17H15Cl2N5O2
  • Average mass392.239 Da
  • Monoisotopic mass391.060272 Da
  • ChemSpider ID3275764

More details:

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

1,2,5-oxadiazole-3-carboximidamide, 4-amino-N'-[(2,4-dichlorophenyl)methoxy]-N-(2-methylphenyl)-
1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N-[(2,4-dichlorophenyl)methoxy]-N'-(2-methylphenyl)- [ACD/Index Name]
4-Amino-N-[(2,4-dichlorbenzyl)oxy]-N'-(2-methylphenyl)-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
4-Amino-N-[(2,4-dichlorobenzyl)oxy]-N'-(2-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
4-Amino-N-[(2,4-dichlorobenzyl)oxy]-N'-(2-méthylphényl)-1,2,5-oxadiazole-3-carboximidamide [French] [ACD/IUPAC Name]
{(1Z)-1-(4-amino(1,2,5-oxadiazol-3-yl))-2-[(2,4-dichlorophenyl)methoxy]-2-azavinyl}(2-methylphenyl)amine
311322-94-8 [RN]
4-amino-N-(2,4-dichlorobenzyl)oxy-N'-(o-tolyl)furazan-3-carboxamidine
4-Amino-N-(2,4-dichloro-benzyloxy)-N'-o-tolyl-furazan-3-carboxamidine
4-amino-N'-[(2,4-dichlorobenzyl)oxy]-N-(2-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1263/0057732 [DBID]
ChemDiv1_025238 [DBID]
MLS000532789 [DBID]
SMR000140227 [DBID]
ZINC04455748 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 557.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.9±32.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 99.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.20
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2630.84
    ACD/KOC (pH 5.5): 9765.59
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2630.88
    ACD/KOC (pH 7.4): 9765.70
    Polar Surface Area: 99 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 267.0±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-010  (Modified Grain method)
    Subcooled liquid VP: 1.76E-008 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):  0.04096
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -12.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0169
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5568
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2934
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 18.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  8.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0636 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.666E+005
      Log Koc:  5.426 

 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 = 3.738 (BCF = 5464)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.943E+011  hours   (1.226E+010 days)
    Half-Life from Model Lake : 3.211E+012  hours   (1.338E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       3.23e-007       3.47         1000       
   Water     1.52            4.32e+003    1000       
   Soil      65              8.64e+003    1000       
   Sediment  33.5            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

    Click to predict properties on the Chemicalize site


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