ChemSpider 2D Image | Bromisoval | C6H11BrN2O2

Bromisoval

  • Molecular FormulaC6H11BrN2O2
  • Average mass223.068 Da
  • Monoisotopic mass222.000381 Da
  • ChemSpider ID2353

More details:



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

(±)-Bromisoval
(a-Bromoisovaleryl)urea
(α-Bromoisovaleryl)urea
(α-Bromo-β,β.-dimethylpropanoyl)urea
1231
207-825-7 [EINECS]
2-Brom-N-carbamoyl-3-methylbutanamid [German] [ACD/IUPAC Name]
2-Bromo-N-carbamoyl-3-methylbutanamide [ACD/IUPAC Name]
2-Bromo-N-carbamoyl-3-méthylbutanamide [French] [ACD/IUPAC Name]
496-67-3 [RN]
More...

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

469GW8R486 [DBID]
UNII:469GW8R486 [DBID]
BRN 1773255 [DBID]
C12829 [DBID]
D01391 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1595 (estimated with error: 89) NIST Spectra mainlib_244357, replib_189094
    • Retention Index (Linear):

      1438 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 496673; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.14
ACD/KOC (pH 5.5): 78.99
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 78.33
Polar Surface Area: 72 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 148.2±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) =  0.99
    Log Kow (Exper. database match) =  1.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-007  (Modified Grain method)
    MP  (exp database):  154 deg C
    Subcooled liquid VP: 1.32E-005 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):  3523
       log Kow used: 1.14 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.315E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (exp database)
  Log Kaw used:  -8.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5952
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0447
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7043
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.00285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8497 E-12 cm3/molecule-sec
      Half-Life =     1.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.16
      Log Koc:  1.521 

 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 = 0.178 (BCF = 1.506)
       log Kow used: 1.14 (expkow database)

 Volatilization from Water:
    Henry LC:  2.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+007  hours   (1.252E+006 days)
    Half-Life from Model Lake : 3.278E+008  hours   (1.366E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000389        29           1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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