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Search term: MF = 'C_{16}H_{18}Br_{2}N_{2}O_{2}'
ChemSpider 2D Image | 3-(1-Azepanyl)-1-(2,4-dibromophenyl)-2,5-pyrrolidinedione | C16H18Br2N2O2

3-(1-Azepanyl)-1-(2,4-dibromophenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC16H18Br2N2O2
  • Average mass430.134 Da
  • Monoisotopic mass427.973480 Da
  • ChemSpider ID2681820

More details:

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

2,5-Pyrrolidinedione, 1-(2,4-dibromophenyl)-3-(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
3-(1-Azepanyl)-1-(2,4-dibromophenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(1-Azépanyl)-1-(2,4-dibromophényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(1-Azepanyl)-1-(2,4-dibromphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(azepan-1-yl)-1-(2,4-dibromophenyl)pyrrolidine-2,5-dione
3-azaperhydroepinyl-1-(2,4-dibromophenyl)azolidine-2,5-dione
3-Azepan-1-yl-1-(2,4-dibromo-phenyl)-pyrrolidine-2,5-dione

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

A2054/0086394 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 562.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.9±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 16.58
ACD/KOC (pH 5.5): 129.12
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 170.93
ACD/KOC (pH 7.4): 1330.85
Polar Surface Area: 41 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 258.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-009 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):  5.498
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1168
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7218  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6321  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1436
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3257
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 10.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5633 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2982
      Log Koc:  3.475 

 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 = 1.606 (BCF = 40.4)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.321E+006  hours   (1.801E+005 days)
    Half-Life from Model Lake : 4.714E+007  hours   (1.964E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0208          1.98         1000       
   Water     9.36            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 3.91e+003 hr

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