ChemSpider 2D Image | MFCD04210206 | C15H10BrNO2

MFCD04210206

  • Molecular FormulaC15H10BrNO2
  • Average mass316.149 Da
  • Monoisotopic mass314.989471 Da
  • ChemSpider ID781410

More details:

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

153171-22-3 [RN]
1H-Isoindole-1,3(2H)-dione, 2-[(4-bromophenyl)methyl]- [ACD/Index Name]
2-(4-Brombenzyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(4-Bromobenzyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Bromobenzyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-Bromobenzyl)isoindoline-1,3-dione
MFCD04210206
129611-32-1 [RN]
2-[(4-Bromophenyl)methyl]-1H-isoindole-1,3(2H)-dione
2-[(4-bromophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00470122 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 445.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 223.4±24.0 °C
    Index of Refraction: 1.680
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 466.39
    ACD/KOC (pH 5.5): 2830.69
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 466.39
    ACD/KOC (pH 7.4): 2830.69
    Polar Surface Area: 37 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 197.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-010  (Modified Grain method)
    Subcooled liquid VP: 5.94E-008 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):  3.07
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.648E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4867
   Biowin2 (Non-Linear Model)     :   0.0408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0516
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 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):  7.92E-006 Pa (5.94E-008 mm Hg)
  Log Koa (Koawin est  ): 11.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0740 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  938.2
      Log Koc:  2.972 

 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 = 2.462 (BCF = 289.9)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+006  hours   (6.008E+004 days)
    Half-Life from Model Lake : 1.573E+007  hours   (6.554E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0773          12.2         1000       
   Water     11.8            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  3.6             8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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