ChemSpider 2D Image | N,N'-Di(1-naphthyl)ethanediamide | C22H16N2O2

N,N'-Di(1-naphthyl)ethanediamide

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID9350281

More details:

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

Ethanediamide, N1,N2-di-1-naphthalenyl- [ACD/Index Name]
N,N'-Di(1-naphthyl)ethandiamid [German] [ACD/IUPAC Name]
N,N'-Di(1-naphthyl)ethanediamide [ACD/IUPAC Name]
N,N'-Di(1-naphtyl)éthanediamide [French] [ACD/IUPAC Name]
20961-60-8 [RN]
N,N'-bis(naphthalen-1-yl)ethanediamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.778
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1359.76
ACD/KOC (pH 5.5): 6088.76
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1359.13
ACD/KOC (pH 7.4): 6085.94
Polar Surface Area: 58 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 251.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.09091
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0058
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0678
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6357
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 16.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  3.5E+003 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  9.705E+004
      Log Koc:  4.987 

 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 = 2.709 (BCF = 512.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+010  hours   (9.742E+008 days)
    Half-Life from Model Lake : 2.551E+011  hours   (1.063E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0219          1.28         1000       
   Water     12.5            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  7.97            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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