ChemSpider 2D Image | N,N'-1,3-Propanediylbis(2-bromobenzamide) | C17H16Br2N2O2

N,N'-1,3-Propanediylbis(2-bromobenzamide)

  • Molecular FormulaC17H16Br2N2O2
  • Average mass440.129 Da
  • Monoisotopic mass437.957825 Da
  • ChemSpider ID1623091

More details:

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

2-BROMO-N-{3-[(2-BROMOPHENYL)FORMAMIDO]PROPYL}BENZAMIDE
Benzamide, N,N'-1,3-propanediylbis[2-bromo- [ACD/Index Name]
N,N'-1,3-Propandiylbis(2-brombenzamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(2-bromobenzamide) [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(2-bromobenzamide) [French] [ACD/IUPAC Name]
(2-bromophenyl)-N-{3-[(2-bromophenyl)carbonylamino]propyl}carboxamide
2-bromo-N-[3-[(2-bromobenzoyl)amino]propyl]benzamide
415695-88-4 [RN]
MFCD00813743
N,N'-propane-1,3-diylbis(2-bromobenzamide)

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

ZINC02802008 [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: 597.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.4±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.26
    ACD/KOC (pH 5.5): 1300.01
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.26
    ACD/KOC (pH 7.4): 1300.01
    Polar Surface Area: 58 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 279.9±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-010 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):  0.3396
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7376
   Biowin2 (Non-Linear Model)     :   0.2289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8461  (months      )
   Biowin4 (Primary Survey Model) :   3.3166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9851
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0712 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7463
      Log Koc:  3.873 

 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 = 2.640 (BCF = 436.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.65E+009  hours   (3.604E+008 days)
    Half-Life from Model Lake : 9.436E+010  hours   (3.932E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00446         10.7         1000       
   Water     8.07            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.48            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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