ChemSpider 2D Image | N,N'-[1,3-Phenylenebis(methylene)]dipentanamide | C18H28N2O2

N,N'-[1,3-Phenylenebis(methylene)]dipentanamide

  • Molecular FormulaC18H28N2O2
  • Average mass304.427 Da
  • Monoisotopic mass304.215088 Da
  • ChemSpider ID1380509

More details:






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

N,N'-(1,3-Phenylendimethylen)dipentanamid [German] [ACD/IUPAC Name]
N,N'-(1,3-Phénylènediméthylène)dipentanamide [French] [ACD/IUPAC Name]
N,N'-[1,3-Phenylenebis(methylene)]dipentanamide [ACD/IUPAC Name]
Pentanamide, N,N'-[1,3-phenylenebis(methylene)]bis- [ACD/Index Name]
353784-39-1 [RN]
AC1LX3AT
AGN-PC-0K8SDE
AKOS003289370
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD01835052
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12686346 [DBID]
ZINC02085470 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 562.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 196.2±28.3 °C
Index of Refraction: 1.512
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.10
ACD/KOC (pH 5.5): 699.03
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.10
ACD/KOC (pH 7.4): 699.03
Polar Surface Area: 58 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 299.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-011  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  33.19
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.161E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -9.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2398
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0147  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3575  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2785
   Biowin6 (MITI Non-Linear Model):   0.1619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3347
 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):  1.26E-006 Pa (9.48E-009 mm Hg)
  Log Koa (Koawin est  ): 12.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  0.906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0143 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.607E+004
      Log Koc:  4.416 

 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 = 1.592 (BCF = 39.1)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+008  hours   (6.724E+006 days)
    Half-Life from Model Lake : 1.761E+009  hours   (7.336E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0148          5.83         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.276           3.24e+003    0          
     Persistence Time: 760 hr




                    

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