ChemSpider 2D Image | 4-Chloro-N-(2-furoyloxy)benzenecarboximidamide | C12H9ClN2O3

4-Chloro-N-(2-furoyloxy)benzenecarboximidamide

  • Molecular FormulaC12H9ClN2O3
  • Average mass264.664 Da
  • Monoisotopic mass264.030182 Da
  • ChemSpider ID1701501

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

4-Chlor-N-(2-furoyloxy)benzolcarboximidamid [German] [ACD/IUPAC Name]
4-Chloro-N'-(2-furoyloxy)benzenecarboximidamide
4-Chloro-N-(2-furoyloxy)benzenecarboximidamide [ACD/IUPAC Name]
4-Chloro-N-(2-furoyloxy)benzènecarboximidamide [French] [ACD/IUPAC Name]
benzenecarboximidamide, 4-chloro-N'-[(2-furanylcarbonyl)oxy]-
Benzenecarboximidamide, 4-chloro-N-[(2-furanylcarbonyl)oxy]- [ACD/Index Name]
(1Z)-2-amino-2-(4-chlorophenyl)-1-azavinyl furan-2-carboxylate
(Z)-[AMINO(4-CHLOROPHENYL)METHYLIDENE]AMINO FURAN-2-CARBOXYLATE
[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
393130-47-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03192319 [DBID]
BIM-0033884.P001 [DBID]
CBMicro_033754 [DBID]
ZINC04170164 [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: 394.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.3±29.6 °C
    Index of Refraction: 1.611
    Molar Refractivity: 65.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.96
    ACD/KOC (pH 5.5): 612.54
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.96
    ACD/KOC (pH 7.4): 612.57
    Polar Surface Area: 78 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 189.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-006  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  837.3
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1178.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.074E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -7.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4391
   Biowin2 (Non-Linear Model)     :   0.0592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0116
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  0.00865 Pa (6.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.000682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.0518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5649 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8062
      Log Koc:  3.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.534 (BCF = 3.423)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.721E+006  hours   (1.134E+005 days)
    Half-Life from Model Lake : 2.969E+007  hours   (1.237E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00388         4.31         1000       
   Water     31              900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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