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Search term: RXIUEIPPLAFSDF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-hydroxy-N,N-dimethyl-3-(2-((1-(5-methylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-enylamino)benzamide | C21H23N3O5

2-hydroxy-N,N-dimethyl-3-(2-((1-(5-methylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-enylamino)benzamide

  • Molecular FormulaC21H23N3O5
  • Average mass397.424 Da
  • Monoisotopic mass397.163757 Da
  • ChemSpider ID19797923

More details:

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

2-hydroxy-N,N-dimethyl-3-(2-((1-(5-methylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-enylamino)benzamide
2-Hydroxy-N,N-dimethyl-3-[(2-{[1-(5-methyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobuten-1-yl)amino]benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N,N-dimethyl-3-[(2-{[1-(5-methyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobuten-1-yl)amino]benzamide [ACD/IUPAC Name]
2-Hydroxy-N,N-diméthyl-3-[(2-{[1-(5-méthyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobutén-1-yl)amino]benzamide [French] [ACD/IUPAC Name]
2-hydroxy-N,N-dimethyl-3-[(2-{[1-(5-methylfuran-2-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]benzamide
Benzamide, 2-hydroxy-N,N-dimethyl-3-[[2-[[1-(5-methyl-2-furanyl)propyl]amino]-3,4-dioxo-1-cyclobuten-1-yl]amino]- [ACD/Index Name]
(R)-2-Hydroxy-N,N-dimethyl-3-((2-((1-(5-methylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)benzamide
2-(2-((Phenylsulfonyl)methyl)phenyl)-1,3-dioxolane
2-hydroxy-N,N-dimethyl-3-(2-(1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)benzamide
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SCH 527123 [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: 548.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 285.6±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.05
ACD/KOC (pH 5.5): 241.95
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 10.10
ACD/KOC (pH 7.4): 162.38
Polar Surface Area: 112 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 295.2±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-011 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):  29.27
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6583.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -18.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.6781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1377  (months      )
   Biowin4 (Primary Survey Model) :   3.3858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2803
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7802
 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):  3.56E-009 Pa (2.67E-011 mm Hg)
  Log Koa (Koawin est  ): 20.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  843 
       Octanol/air (Koa) model:  7.31E+007 
   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 = 284.7552 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.045 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.351E+004
      Log Koc:  4.131 

 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 = 1.135 (BCF = 13.66)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.925E+016  hours   (2.469E+015 days)
    Half-Life from Model Lake : 6.463E+017  hours   (2.693E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       6.61e-009       0.896        1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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