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ChemSpider 2D Image | N,N'-Bis(4-methyl-3-nitrophenyl)succinamide | C18H18N4O6

N,N'-Bis(4-methyl-3-nitrophenyl)succinamide

  • Molecular FormulaC18H18N4O6
  • Average mass386.359 Da
  • Monoisotopic mass386.122620 Da
  • ChemSpider ID1387870

More details:

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

Butanediamide, N1,N4-bis(4-methyl-3-nitrophenyl)- [ACD/Index Name]
N,N'-Bis(4-methyl-3-nitrophenyl)succinamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-methyl-3-nitrophenyl)succinamide [ACD/IUPAC Name]
N,N'-Bis(4-méthyl-3-nitrophényl)succinamide [French] [ACD/IUPAC Name]
444939-53-1 [RN]
AC1LWR72
AGN-PC-0K8WCD
AKOS003307334
MFCD02371959
MolPort-001-548-332
More...

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

AK-968/40641619 [DBID]
ZINC02101102 [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: 654.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.8±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.01
    ACD/KOC (pH 5.5): 1280.76
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.01
    ACD/KOC (pH 7.4): 1280.76
    Polar Surface Area: 150 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 272.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-015  (Modified Grain method)
    Subcooled liquid VP: 5.13E-012 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):  0.5541
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.175E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -15.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4832
   Biowin2 (Non-Linear Model)     :   0.2773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3282
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9919
 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):  6.84E-010 Pa (5.13E-012 mm Hg)
  Log Koa (Koawin est  ): 19.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+003 
       Octanol/air (Koa) model:  3.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3958 E-12 cm3/molecule-sec
      Half-Life =     1.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9163
      Log Koc:  3.962 

 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 = 2.399 (BCF = 250.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.587E+013  hours   (2.328E+012 days)
    Half-Life from Model Lake : 6.094E+014  hours   (2.539E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.2e-005        30.6         1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.82            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

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