ChemSpider 2D Image | 4-Chloro-N-(1-naphthoyloxy)benzenecarboximidamide | C18H13ClN2O2

4-Chloro-N-(1-naphthoyloxy)benzenecarboximidamide

  • Molecular FormulaC18H13ClN2O2
  • Average mass324.761 Da
  • Monoisotopic mass324.066559 Da
  • ChemSpider ID428240

More details:

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

4-Chlor-N-(1-naphthoyloxy)benzolcarboximidamid [German] [ACD/IUPAC Name]
4-Chloro-N-(1-naphthoyloxy)benzenecarboximidamide [ACD/IUPAC Name]
4-Chloro-N-(1-naphtoyloxy)benzènecarboximidamide [French] [ACD/IUPAC Name]
Benzenecarboximidamide, 4-chloro-N-[(1-naphthalenylcarbonyl)oxy]- [ACD/Index Name]
(Z)-[AMINO(4-CHLOROPHENYL)METHYLIDENE]AMINO NAPHTHALENE-1-CARBOXYLATE
4-chloro-N'-[(naphthalen-1-ylcarbonyl)oxy]benzenecarboximidamide
700855-62-5 [RN]
N'-((1-naphthoyl)oxy)-4-chlorobenzimidamide
naphthalene-1-carboxylic acid [(Z)-[amino-(4-chlorophenyl)methylene]amino] ester

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

AIDS111499 [DBID]
AIDS-111499 [DBID]
ZINC04685156 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 501.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.0±30.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 89.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 911.03
    ACD/KOC (pH 5.5): 4571.19
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 911.08
    ACD/KOC (pH 7.4): 4571.42
    Polar Surface Area: 65 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 251.4±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  6.608
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -8.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4105
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1575
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6159
 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):  5.21E-005 Pa (3.91E-007 mm Hg)
  Log Koa (Koawin est  ): 12.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3359 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.685E+005
      Log Koc:  5.227 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.116 (BCF = 130.6)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.076E+007  hours   (1.282E+006 days)
    Half-Life from Model Lake : 3.356E+008  hours   (1.398E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.000933        6.06         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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