ChemSpider 2D Image | NL7875000 | C8H4BrNO2

NL7875000

  • Molecular FormulaC8H4BrNO2
  • Average mass226.027 Da
  • Monoisotopic mass224.942535 Da
  • ChemSpider ID6624

More details:

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

1H-Indole-2,3-dione, 5-bromo- [ACD/Index Name]
201-747-7 [EINECS]
5-Brom-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
5-Bromo-1H-indole-2,3-dione [ACD/IUPAC Name]
5-Bromo-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
5-bromo-2,3-dihydro-1H-indole-2,3-dione
5-Bromoisatin
87-48-9 [RN]
NL7875000
1115-70-4 [RN]
More...

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

MFCD00005719 [DBID]
476994_ALDRICH [DBID]
BRN 0383760 [DBID]
CCRIS 4693 [DBID]
NSC 4980 [DBID]
NSC4980 [DBID]
ZINC01680642 [DBID]
ZINC02041212 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.47
ACD/KOC (pH 5.5): 117.39
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 112.40
Polar Surface Area: 46 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 123.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-008  (Modified Grain method)
    MP  (exp database):  247-252 deg C
    Subcooled liquid VP: 2.19E-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):  2282
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3305.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -9.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.6926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3578
   Biowin6 (MITI Non-Linear Model):   0.2225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0181
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1455 E-12 cm3/molecule-sec
      Half-Life =     0.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.334 (BCF = 2.156)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+008  hours   (4.168E+006 days)
    Half-Life from Model Lake : 1.091E+009  hours   (4.547E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000162        23           1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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