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ChemSpider 2D Image | 6-Bromo-2,2-dimethyl-2'-(propylsulfanyl)-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one | C16H19BrN2O2S

6-Bromo-2,2-dimethyl-2'-(propylsulfanyl)-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one

  • Molecular FormulaC16H19BrN2O2S
  • Average mass383.303 Da
  • Monoisotopic mass382.035065 Da
  • ChemSpider ID8152828

More details:

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

6-Brom-2,2-dimethyl-2'-(propylsulfanyl)-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-on [German] [ACD/IUPAC Name]
6-Bromo-2,2-dimethyl-2'-(propylsulfanyl)-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one [ACD/IUPAC Name]
6-Bromo-2,2-diméthyl-2'-(propylsulfanyl)-2,3-dihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one [French] [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,4'-[4H]imidazol]-5'(1'H)-one, 6-bromo-2,3-dihydro-2,2-dimethyl-2'-(propylthio)- [ACD/Index Name]
6-bromo-2,2-dimethyl-2'-propylsulfanylspiro[3,4-dihydro-2H-chromene-4,4'-(4',5'-dihydro-3'H-imidazole)]-5'-one

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2383.91
ACD/KOC (pH 5.5): 9099.87
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2347.67
ACD/KOC (pH 7.4): 8961.55
Polar Surface Area: 76 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 253.0±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-012  (Modified Grain method)
    Subcooled liquid VP: 4.62E-010 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):  2.093
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.578E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0138
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8939  (months      )
   Biowin4 (Primary Survey Model) :   3.2189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0702
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8257
 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):  6.16E-008 Pa (4.62E-010 mm Hg)
  Log Koa (Koawin est  ): 13.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.7 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1870 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.988400 E-17 cm3/molecule-sec
      Half-Life =     1.159 Days (at 7E11 mol/cm3)
      Half-Life =     27.827 Hrs
   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    :  5197
      Log Koc:  3.716 

 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 = 2.247 (BCF = 176.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+008  hours   (1.185E+007 days)
    Half-Life from Model Lake : 3.103E+009  hours   (1.293E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.023           1.43         1000       
   Water     11.6            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  2.28            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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