Found 213 results

Search term: MF = 'C_{13}H_{12}N_{4}O_{6}'
ChemSpider 2D Image | N~2~-(2,4-Dinitrophenyl)-N-(2-furylmethyl)glycinamide | C13H12N4O6

N2-(2,4-Dinitrophenyl)-N-(2-furylmethyl)glycinamide

  • Molecular FormulaC13H12N4O6
  • Average mass320.258 Da
  • Monoisotopic mass320.075684 Da
  • ChemSpider ID2356060

More details:

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

Acetamide, 2-[(2,4-dinitrophenyl)amino]-N-(2-furanylmethyl)- [ACD/Index Name]
N2-(2,4-Dinitrophenyl)-N-(2-furylmethyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2,4-Dinitrophenyl)-N-(2-furylmethyl)glycinamide [ACD/IUPAC Name]
N2-(2,4-Dinitrophényl)-N-(2-furylméthyl)glycinamide [French] [ACD/IUPAC Name]
2-(2,4-Dinitro-phenylamino)-N-furan-2-ylmethyl-acetamide

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

BAS 00341370 [DBID]
ZINC04600928 [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: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.9±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.44
ACD/KOC (pH 5.5): 269.32
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.44
ACD/KOC (pH 7.4): 269.32
Polar Surface Area: 146 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 215.0±3.0 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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  278.9
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  756.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -13.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0386
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9631  (months      )
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6039
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9917
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1467 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2270
      Log Koc:  3.356 

 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 = 0.675 (BCF = 4.727)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+012  hours   (5.722E+010 days)
    Half-Life from Model Lake : 1.498E+013  hours   (6.242E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.75e-007       2.19         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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