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ChemSpider 2D Image | 3-(3,5-Dibromophenyl)-1-methyl-2,5-pyrrolidinedione | C11H9Br2NO2

3-(3,5-Dibromophenyl)-1-methyl-2,5-pyrrolidinedione

  • Molecular FormulaC11H9Br2NO2
  • Average mass347.003 Da
  • Monoisotopic mass344.899994 Da
  • ChemSpider ID117870

More details:

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

2,5-Pyrrolidinedione, 3-(3,5-dibromophenyl)-1-methyl- [ACD/Index Name]
3-(3,5-Dibromophenyl)-1-methyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(3,5-Dibromophényl)-1-méthyl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(3,5-Dibromphenyl)-1-methyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(3,5-DIBROMOPHENYL)-1-METHYLPYRROLIDINE-2,5-DIONE
81199-24-8 [RN]
856-85-9 [RN]
N-Metyloimidu kwasu 3,5-dwubromofenylobursztynowego [Polish]
Succinimide, 2-(3,5-dibromophenyl)-N-methyl-

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

IL 49 [DBID]
IL-49 [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: 429.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.8±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.35
ACD/KOC (pH 5.5): 482.28
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.35
ACD/KOC (pH 7.4): 482.28
Polar Surface Area: 37 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 189.3±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-009  (Modified Grain method)
    Subcooled liquid VP: 3.64E-007 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):  27.59
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -7.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4163
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0855  (months      )
   Biowin4 (Primary Survey Model) :   2.9715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0484
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2688
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 10.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  0.00495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7709 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  720
      Log Koc:  2.857 

 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 = 1.436 (BCF = 27.31)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+006  hours   (6.374E+004 days)
    Half-Life from Model Lake : 1.669E+007  hours   (6.953E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0145          11.3         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.183           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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