ChemSpider 2D Image | N,N'-Bis(3-methoxypropyl)terephthalamide | C16H24N2O4

N,N'-Bis(3-methoxypropyl)terephthalamide

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID239488

More details:






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

1,4-Benzenedicarboxamide, N1,N4-bis(3-methoxypropyl)- [ACD/Index Name]
N,N'-Bis(3-méthoxypropyl)téréphtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(3-methoxypropyl)terephthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-methoxypropyl)terephthalamide [ACD/IUPAC Name]
1,4-benzenedicarboxamide, N,N'-bis(3-methoxypropyl)-
1-N,4-N-bis(3-methoxypropyl)benzene-1,4-dicarboxamide
349396-96-9 [RN]
N,N'-bis(3-methoxypropyl)benzene-1,4-dicarboxamide
N,N'-Bis-(3-methoxy-propyl)-terephthalamide
Terephthalamide, N,N'-bis[3-methoxypropyl]-

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

BIM-0017057.P001 [DBID]
CBMicro_017128 [DBID]
MLS000106329 [DBID]
NSC116501 [DBID]
SMR000103298 [DBID]
ZINC01705781 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.2±28.7 °C
Index of Refraction: 1.513
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 74.56
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.56
Polar Surface Area: 77 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 281.9±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-011  (Modified Grain method)
    Subcooled liquid VP: 8.99E-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):  2068
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -12.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3263
   Biowin2 (Non-Linear Model)     :   0.0549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7942  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3811
   Biowin6 (MITI Non-Linear Model):   0.1515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1991
 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):  1.2E-006 Pa (8.99E-009 mm Hg)
  Log Koa (Koawin est  ): 13.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8861 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.860 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    :  13.42
      Log Koc:  1.128 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.473E+011  hours   (1.447E+010 days)
    Half-Life from Model Lake : 3.789E+012  hours   (1.579E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.67e-006       5.72         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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