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Search term: SQJMGMJPOZKFGT-CAAMVKPLSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N'-[(1Z,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]-2,5-dimethyl-3-furohydrazide | C16H15BrN2O2

N'-[(1Z,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]-2,5-dimethyl-3-furohydrazide

  • Molecular FormulaC16H15BrN2O2
  • Average mass347.207 Da
  • Monoisotopic mass346.031677 Da
  • ChemSpider ID4543743
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Furancarboxylic acid, 2,5-dimethyl-, 2-[(1Z,2Z)-2-bromo-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
N'-[(1Z,2Z)-2-Brom-3-phenyl-2-propen-1-yliden]-2,5-dimethyl-3-furohydrazid [German] [ACD/IUPAC Name]
N'-[(1Z,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]-2,5-dimethyl-3-furohydrazide [ACD/IUPAC Name]
N'-[(1Z,2Z)-2-Bromo-3-phényl-2-propén-1-ylidène]-2,5-diméthyl-3-furohydrazide [French] [ACD/IUPAC Name]
N'-[(1Z,2Z)-2-Bromo-3-phenylprop-2-en-1-ylidene]-2,5-dimethyl-3-furohydrazide
2,5-Dimethyl-furan-3-carboxylic acid (2-bromo-3-phenyl-allylidene)-hydrazide
N'-[(1Z,2Z)-2-bromo-3-phenylprop-2-en-1-ylidene]-2,5-dimethylfuran-3-carbohydrazide

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

ZINC00228324 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 86.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 571.17
ACD/KOC (pH 5.5): 3272.63
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 571.11
ACD/KOC (pH 7.4): 3272.30
Polar Surface Area: 55 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 257.2±7.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1.112
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.063 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.751E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -8.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7735
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1363
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1421
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7696 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.479 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.911000 E-17 cm3/molecule-sec
      Half-Life =     0.600 Days (at 7E11 mol/cm3)
      Half-Life =     14.392 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.912E+004
      Log Koc:  4.772 

 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 = 2.693 (BCF = 492.7)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+007  hours   (5.392E+005 days)
    Half-Life from Model Lake : 1.412E+008  hours   (5.882E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00497         2.45         1000       
   Water     10.5            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.41            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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