ChemSpider 2D Image | 1-[(2,3-Dibromopropanoyl)oxy]-2,5-pyrrolidinedione | C7H7Br2NO4

1-[(2,3-Dibromopropanoyl)oxy]-2,5-pyrrolidinedione

  • Molecular FormulaC7H7Br2NO4
  • Average mass328.943 Da
  • Monoisotopic mass326.874176 Da
  • ChemSpider ID169350

More details:

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

1-[(2,3-Dibromopropanoyl)oxy]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[(2,3-Dibromopropanoyl)oxy]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[(2,3-Dibrompropanoyl)oxy]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(2,3-dibromo-1-oxopropoxy)- [ACD/Index Name]
1-[(2,3-DIBROMOPROPANOYL)OXY]PYRROLIDINE-2,5-DIONE
118790-78-6 [RN]
13908-87-7 [RN]
2,3-Dibromopropionyl-N-hydroxysuccinimide ester
2,3-Dphs

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

Density: 2.1±0.1 g/cm3
Boiling Point: 347.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.7±30.7 °C
Index of Refraction: 1.598
Molar Refractivity: 53.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 47.38
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 47.38
Polar Surface Area: 64 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 157.7±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  6.296e+004
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.461E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -8.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0348
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1744
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 7.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  9.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  0.000769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6947 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.41
      Log Koc:  1.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.090E+005  L/mol-sec
  Kb Half-Life at pH 8:       2.243  seconds
  Kb Half-Life at pH 7:      22.428  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.821E+007  hours   (7.589E+005 days)
    Half-Life from Model Lake : 1.987E+008  hours   (8.279E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00141         13.7         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr

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