Found 128 results

Search term: MF = 'C_{20}H_{14}Br_{2}N_{2}O_{2}'
ChemSpider 2D Image | N,N'-1,3-Phenylenebis(2-bromobenzamide) | C20H14Br2N2O2

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

  • Molecular FormulaC20H14Br2N2O2
  • Average mass474.145 Da
  • Monoisotopic mass471.942200 Da
  • ChemSpider ID898795

More details:

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

2-BROMO-N-[3-(2-BROMOBENZAMIDO)PHENYL]BENZAMIDE
Benzamide, N,N'-1,3-phenylenebis[2-bromo- [ACD/Index Name]
N,N'-1,3-Phenylenbis(2-brombenzamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Phenylenebis(2-bromobenzamide) [ACD/IUPAC Name]
N,N'-1,3-Phénylènebis(2-bromobenzamide) [French] [ACD/IUPAC Name]
2-bromo-N-[3-[(2-bromobenzoyl)amino]phenyl]benzamide
2-bromo-N-{3-[(2-bromobenzoyl)amino]phenyl}benzamide
352349-77-0 [RN]
AC1LKQ44
AGN-PC-0JZT64
More...

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

AG-670/36763060 [DBID]
ZINC00723764 [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: 454.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.7±27.3 °C
    Index of Refraction: 1.723
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2480.43
    ACD/KOC (pH 5.5): 9362.65
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2480.37
    ACD/KOC (pH 7.4): 9362.40
    Polar Surface Area: 58 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 279.5±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-011 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):  0.03895
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7214
   Biowin2 (Non-Linear Model)     :   0.1548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7709  (months      )
   Biowin4 (Primary Survey Model) :   3.2675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4448
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 16.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  1.33E+004 
   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 =  81.3057 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 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    :  1.303E+004
      Log Koc:  4.115 

 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 = 3.294 (BCF = 1967)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+010  hours   (7.621E+008 days)
    Half-Life from Model Lake : 1.995E+011  hours   (8.314E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0224          3.16         1000       
   Water     6.21            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  28.5            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement