ChemSpider 2D Image | N,N'-1,2-Ethanediylbis(2-hydroxybenzamide) | C16H16N2O4

N,N'-1,2-Ethanediylbis(2-hydroxybenzamide)

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID86606

More details:

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

6345-72-8 [RN]
Benzamide, N,N'-1,2-ethanediylbis[2-hydroxy- [ACD/Index Name]
N,N'-1,2-Ethandiylbis(2-hydroxybenzamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(2-hydroxybenzamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(2-hydroxybenzamide) [French] [ACD/IUPAC Name]
(2-hydroxyphenyl)-N-{2-[(2-hydroxyphenyl)carbonylamino]ethyl}carboxamide
1,2-bis(2-hydroxybenzamido)ethane
1,2-bis(2-hydroxybenzoylamino)ethane
2-hydroxy-N-[2-[(2-hydroxybenzoyl)amino]ethyl]benzamide
2-HYDROXY-N-{2-[(2-HYDROXYPHENYL)FORMAMIDO]ETHYL}BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018881 [DBID]
AIDS-018881 [DBID]
BAS 01813092 [DBID]
BIM-0032179.P001 [DBID]
BRN 2703123 [DBID]
CBMicro_032037 [DBID]
EU-0004740 [DBID]
MixCom6_001701 [DBID]
NSC43582 [DBID]
ZINC01676266 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 329.4±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 21.02
    ACD/KOC (pH 5.5): 307.61
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 16.36
    ACD/KOC (pH 7.4): 239.43
    Polar Surface Area: 99 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 227.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-015  (Modified Grain method)
    Subcooled liquid VP: 2.56E-012 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):  248.6
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2939e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2565
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3650
   Biowin6 (MITI Non-Linear Model):   0.1714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8497
 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):  3.41E-010 Pa (2.56E-012 mm Hg)
  Log Koa (Koawin est  ): 14.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+003 
       Octanol/air (Koa) model:  237 
   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 =  81.4620 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4047
      Log Koc:  3.607 

 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 = 1.348 (BCF = 22.3)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.747E+010  hours   (3.644E+009 days)
    Half-Life from Model Lake : 9.542E+011  hours   (3.976E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0375          3.15         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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