ChemSpider 2D Image | Bromobimane | C10H11BrN2O2

Bromobimane

  • Molecular FormulaC10H11BrN2O2
  • Average mass271.111 Da
  • Monoisotopic mass270.000397 Da
  • ChemSpider ID102775

More details:

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

Bromobimane [Wiki]
1H,7H-Pyrazolo[1,2-a]pyrazole-1,7-dione, 3-(bromomethyl)-2,5,6-trimethyl- [ACD/Index Name]
3-(Brommethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazol-1,7-dion [German] [ACD/IUPAC Name]
3-(bromomethyl)-2,5,6-trimethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
3-(Bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo(1,2-a)pyrazole-1,7-dione
3-(Bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione [ACD/IUPAC Name]
3-(Bromométhyl)-2,5,6-triméthyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione [French] [ACD/IUPAC Name]
71418-44-5 [RN]
MFCD00036951 [MDL number]
Monobromobimane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4430959 [DBID]
69898_FLUKA [DBID]
B4380_SIAL [DBID]
C028381 [DBID]
nchembio801-comp1 [DBID]
NSC608544 [DBID]
UNII:V23UK0CYXL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organobromide; Amide; Ester; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1780

    • Chemical Class:

      A pyrazolopyrazole that consists of 1<element>H</element>,7<element>H</element>-pyrazolo[1,2-<ital>a</ital>]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a br omomethyl substituent at the 3-position. ChEBI CHEBI:62825
      A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a br; omomethyl substituent at the 3-position. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62825
      A pyrazolopyrazole that consists of 1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione bearing three methyl substituents at positions 2, 5 and 6 as well as a bromomethyl substituent at the 3-position. ChEBI CHEBI:62825

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

Density: 1.7±0.1 g/cm3
Boiling Point: 327.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.1±28.4 °C
Index of Refraction: 1.641
Molar Refractivity: 58.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 208.00
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.15
ACD/KOC (pH 7.4): 208.00
Polar Surface Area: 41 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 163.3±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-006 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):  2082
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9601e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.105E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5723
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0530
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9824
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.053 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3255 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.283750 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.963 Hrs
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.5
      Log Koc:  2.169 

 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 = 0.145 (BCF = 1.396)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.926E+006  hours   (3.719E+005 days)
    Half-Life from Model Lake : 9.738E+007  hours   (4.057E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00213         1.92         1000       
   Water     39.5            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


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