ChemSpider 2D Image | N'-(2-Furoyloxy)-4-nitrobenzenecarboximidamide | C12H9N3O5

N'-(2-Furoyloxy)-4-nitrobenzenecarboximidamide

  • Molecular FormulaC12H9N3O5
  • Average mass275.217 Da
  • Monoisotopic mass275.054230 Da
  • ChemSpider ID2154956

More details:

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

Benzenecarboximidamide, N'-[(2-furanylcarbonyl)oxy]-4-nitro- [ACD/Index Name]
N'-(2-Furoyloxy)-4-nitrobenzenecarboximidamide [ACD/IUPAC Name]
N'-(2-Furoyloxy)-4-nitrobenzènecarboximidamide [French] [ACD/IUPAC Name]
N'-(2-Furoyloxy)-4-nitrobenzolcarboximidamid [German] [ACD/IUPAC Name]
(Z)-[AMINO(4-NITROPHENYL)METHYLIDENE]AMINO FURAN-2-CARBOXYLATE
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
423750-23-6 [RN]
N'-((furan-2-carbonyl)oxy)-4-nitrobenzimidamide
N'-[(furan-2-ylcarbonyl)oxy]-4-nitrobenzenecarboximidamide

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

BIM-0040206.P001 [DBID]
CBMicro_040035 [DBID]
MixCom6_002019 [DBID]
ZINC04170166 [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: 450.9±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.5±30.4 °C
    Index of Refraction: 1.640
    Molar Refractivity: 67.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.71
    ACD/KOC (pH 5.5): 325.39
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.71
    ACD/KOC (pH 7.4): 325.39
    Polar Surface Area: 124 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 63.3±7.0 dyne/cm
    Molar Volume: 185.9±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-007  (Modified Grain method)
    Subcooled liquid VP: 8.34E-006 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):  1510
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2423.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.209E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3115
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2367
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0460
 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):  0.00111 Pa (8.34E-006 mm Hg)
  Log Koa (Koawin est  ): 10.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.0194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0888 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4563 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5740
      Log Koc:  3.759 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+008  hours   (2.164E+007 days)
    Half-Life from Model Lake : 5.666E+009  hours   (2.361E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.79e-005       4.39         1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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