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Search term: CUBZPJNMBNGTFC-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-Allyl-5-bromo-1H-indole-2,3-dione | C11H8BrNO2

1-Allyl-5-bromo-1H-indole-2,3-dione

  • Molecular FormulaC11H8BrNO2
  • Average mass266.091 Da
  • Monoisotopic mass264.973846 Da
  • ChemSpider ID1619310

More details:






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

1-Allyl-5-brom-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-Allyl-5-bromo-1H-indole-2,3-dione [ACD/IUPAC Name]
1-Allyl-5-bromo-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1H-Indole-2,3-dione, 5-bromo-1-(2-propen-1-yl)- [ACD/Index Name]
183014-93-9 [RN]
1-Allyl-5-bromoindoline-2,3-dione
1H-indole-2,3-dione, 5-bromo-1-(2-propenyl)
1H-indole-2,3-dione, 5-bromo-1-(2-propenyl)-
5-bromo-1-(prop-2-en-1-yl)-1H-indole-2,3-dione
5-bromo-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indole-2,3-dione
More...

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

BAS 01889098 [DBID]
BIM-0049739.P001 [DBID]
CBMicro_049820 [DBID]
EU-0038484 [DBID]
ZINC02746335 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 384.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.3±30.7 °C
Index of Refraction: 1.620
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.15
ACD/KOC (pH 5.5): 417.29
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.15
ACD/KOC (pH 7.4): 417.29
Polar Surface Area: 37 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 167.9±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  365.5
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -8.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7207
   Biowin2 (Non-Linear Model)     :   0.5606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3066
   Biowin6 (MITI Non-Linear Model):   0.1309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2127
 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):  0.00271 Pa (2.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0385 
       Mackay model           :  0.0814 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3735 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.06 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.26
      Log Koc:  1.122 

 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 = 0.852 (BCF = 7.107)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+006  hours   (1.679E+005 days)
    Half-Life from Model Lake : 4.396E+007  hours   (1.832E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00235         5.76         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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