ChemSpider 2D Image | BX-517 | C15H14N4O2

BX-517

  • Molecular FormulaC15H14N4O2
  • Average mass282.297 Da
  • Monoisotopic mass282.111664 Da
  • ChemSpider ID9336944

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{(3Z)-2-Oxo-3-[1-(1H-pyrrol-2-yl)ethyliden]-2,3-dihydro-1H-indol-5-yl}harnstoff [German] [ACD/IUPAC Name]
1-{(3Z)-2-Oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-2,3-dihydro-1H-indol-5-yl}urea [ACD/IUPAC Name]
1-{(3Z)-2-Oxo-3-[1-(1H-pyrrol-2-yl)éthylidène]-2,3-dihydro-1H-indol-5-yl}urée [French] [ACD/IUPAC Name]
850717-64-5 [RN]
946843-63-6 [RN]
BX-517
SYV8VN8W5K
Urea, N-[(3Z)-2,3-dihydro-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]- [ACD/Index Name]
(3Z)-2-OXO-3-[1-(1H-PYRROL-2-YL)ETHYLIDENE]-1H-INDOL-5-YLUREA
(Z)-1-(3-(1-(1h-pyrrol-2-yl)ethylidene)-2-oxoindolin-5-yl)urea
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 572.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.0±30.1 °C
    Index of Refraction: 1.731
    Molar Refractivity: 78.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.82
    ACD/KOC (pH 5.5): 107.31
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.82
    ACD/KOC (pH 7.4): 107.33
    Polar Surface Area: 100 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 76.2±3.0 dyne/cm
    Molar Volume: 197.3±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-009 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):  1383
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -18.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8233
   Biowin2 (Non-Linear Model)     :   0.8444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3839
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 20.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  3.49E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.7584 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2893
      Log Koc:  3.461 

 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 = 0.247 (BCF = 1.767)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.369E+017  hours   (1.404E+016 days)
    Half-Life from Model Lake : 3.675E+018  hours   (1.531E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.11e-011       0.148        1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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