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Search term: RZWWEDOHUYWAOI-UHFFFAOYAN
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Inherent Properties, Identifiers and References
ChemSpider ID: 1961881
Empirical Formula: C16H12BrFN2O4
Molecular Weight: 395.1799
Nominal Mass: 394 Da
Average Mass: 395.1799 Da
Monoisotopic Mass: 393.99644 Da
Systematic Name: [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxo-ethyl] 5-bromofuran​-2-carboxylate
SMILES: O=C(OCC(=O)N(c1ccc(F)cc1)CCC#N)c2oc(Br)cc2
InChI: InChI=1/C16H12BrFN2O4/c17-14-7-6-13(24-14)16(22)23-10-15(21)20(9-​1-8-19)12-4-2-11(18)3-5-12/h2-7H,1,9-10H2
InChIKey: RZWWEDOHUYWAOI-UHFFFAOYAN
Std. InChI: InChI=1S/C16H12BrFN2O4/c17-14-7-6-13(24-14)16(22)23-10-15(21)20(9​-1-8-19)12-4-2-11(18)3-5-12/h2-7H,1,9-10H2
Std. InChIKey: RZWWEDOHUYWAOI-UHFFFAOYSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 2.46 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.46 ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 5.5): 43.7 ACD/BCF (pH 7.4): 43.7
ACD/KOC (pH 5.5): 519.88 ACD/KOC (pH 7.4): 519.88
#H bond acceptors: 6 #H bond donors: 0
#Freely Rotating Bonds: 7 Polar Surface Area: 83.54 Å2
Index of Refraction: 1.593 Molar Refractivity: 85.73 cm3
Molar Volume: 252.9 cm3 Polarizability: 33.98 10-24cm3
Surface Tension: 56.6 dyne/cm Density: 1.562 g/cm3
Flash Point: 288.9 °C Enthalpy of Vaporization: 83.51 kJ/mol
Boiling Point: 554.1 °C at 760 mmHg Vapour Pressure: 2.55E-12 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-007 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):  26.09
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1698.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.890E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3304
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7865  (months      )
   Biowin4 (Primary Survey Model) :   3.5067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4602
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0546
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  7.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2313 E-12 cm3/molecule-sec
      Half-Life =     0.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.3
      Log Koc:  2.998 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.982  days   
  Kb Half-Life at pH 7:     329.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.954 (BCF = 8.993)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+010  hours   (4.49E+008 days)
    Half-Life from Model Lake : 1.176E+011  hours   (4.899E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       8.74e-006       18           1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr