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Search term: QEAPGOCHRYZIHY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl](ethyl)amino}-N-(4-methyl-3-nitrophenyl)acetamide | C21H24N4O6

2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl](ethyl)amino}-N-(4-methyl-3-nitrophenyl)acetamide

  • Molecular FormulaC21H24N4O6
  • Average mass428.439 Da
  • Monoisotopic mass428.169586 Da
  • ChemSpider ID1894128

More details:

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

2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl](ethyl)amino}-N-(4-methyl-3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl](ethyl)amino}-N-(4-methyl-3-nitrophenyl)acetamide [ACD/IUPAC Name]
2-{[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoéthyl](éthyl)amino}-N-(4-méthyl-3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]ethylamino]-N-(4-methyl-3-nitrophenyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.5±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.28
ACD/KOC (pH 5.5): 366.08
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.58
ACD/KOC (pH 7.4): 383.55
Polar Surface Area: 126 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 313.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  2.289
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -16.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7721
   Biowin2 (Non-Linear Model)     :   0.9340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0877
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4185
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 19.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  4.17E+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 = 221.8157 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  6757
      Log Koc:  3.830 

 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 = 1.607 (BCF = 40.49)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.416E+014  hours   (3.507E+013 days)
    Half-Life from Model Lake : 9.181E+015  hours   (3.825E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       5.64e-006       1.16         1000       
   Water     6.85            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.49e+003 hr

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