ChemSpider 2D Image | N'-[(2-Chloro-4-methylbenzoyl)oxy]-3-nitrobenzenecarboximidamide | C15H12ClN3O4

N'-[(2-Chloro-4-methylbenzoyl)oxy]-3-nitrobenzenecarboximidamide

  • Molecular FormulaC15H12ClN3O4
  • Average mass333.727 Da
  • Monoisotopic mass333.051636 Da
  • ChemSpider ID2180662

More details:

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

Benzenecarboximidamide, N'-[(2-chloro-4-methylbenzoyl)oxy]-3-nitro- [ACD/Index Name]
N'-[(2-Chlor-4-methylbenzoyl)oxy]-3-nitrobenzolcarboximidamid [German] [ACD/IUPAC Name]
N'-[(2-Chloro-4-methylbenzoyl)oxy]-3-nitrobenzenecarboximidamide [ACD/IUPAC Name]
N'-[(2-Chloro-4-méthylbenzoyl)oxy]-3-nitrobenzènecarboximidamide [French] [ACD/IUPAC Name]
(Z)-[AMINO(3-NITROPHENYL)METHYLIDENE]AMINO 2-CHLORO-4-METHYLBENZOATE
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-chloro-4-methylbenzoate
[[amino-(3-nitrophenyl)methylidene]amino] 2-chloro-4-methylbenzoate
430459-12-4 [RN]
AC1MEP63
AGN-PC-0KMLQG
More...

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

ZINC04755169 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 520.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.16
    ACD/KOC (pH 5.5): 1257.71
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.16
    ACD/KOC (pH 7.4): 1257.72
    Polar Surface Area: 111 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 236.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-009  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  11.73
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1559
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0106  (months      )
   Biowin4 (Primary Survey Model) :   3.0240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3631
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8200
 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):  6.4E-005 Pa (4.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  2.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7756 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.835E+004
      Log Koc:  4.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.045E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.786  days   
  Kb Half-Life at pH 7:       2.102  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.491 (BCF = 31.01)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.991E+008  hours   (2.913E+007 days)
    Half-Life from Model Lake : 7.626E+009  hours   (3.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       2.67e-005       10.4         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement