Found 12775 results

Search term: MF = 'C_{16}H_{19}N_{3}O_{4}'
ChemSpider 2D Image | N-[4-(Diethylamino)-2-methylphenyl]-5-nitro-2-furamide | C16H19N3O4

N-[4-(Diethylamino)-2-methylphenyl]-5-nitro-2-furamide

  • Molecular FormulaC16H19N3O4
  • Average mass317.340 Da
  • Monoisotopic mass317.137543 Da
  • ChemSpider ID828156

More details:

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

2-Furancarboxamide, N-[4-(diethylamino)-2-methylphenyl]-5-nitro- [ACD/Index Name]
N-[4-(Diethylamino)-2-methylphenyl]-5-nitro-2-furamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)-2-methylphenyl]-5-nitro-2-furamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)-2-méthylphényl]-5-nitro-2-furamide [French] [ACD/IUPAC Name]
5-Nitro-furan-2-carboxylic acid (4-diethylamino-2-methyl-phenyl)-amide
708225-29-0 [RN]
AC1LIE6U
AGN-PC-0JYHOC
AKOS000455684
AP-970/42736433
More...

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

BAS 07437321 [DBID]
ZINC00557437 [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: 407.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.1±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 88.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 4.14
    ACD/KOC (pH 5.5): 32.60
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 113.45
    ACD/KOC (pH 7.4): 893.41
    Polar Surface Area: 91 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 250.2±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-010  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  16.61
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3510
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9444  (months      )
   Biowin4 (Primary Survey Model) :   3.1304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1956
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9768
 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):  9.65E-006 Pa (7.24E-008 mm Hg)
  Log Koa (Koawin est  ): 13.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  24.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8430 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3906
      Log Koc:  3.592 

 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 = 1.443 (BCF = 27.74)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     7E+009  hours   (2.917E+008 days)
    Half-Life from Model Lake : 7.636E+010  hours   (3.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.39e-005       1.18         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement