ChemSpider 2D Image | N,N'-Bis[4-(dimethylamino)phenyl]pentanediamide | C21H28N4O2

N,N'-Bis[4-(dimethylamino)phenyl]pentanediamide

  • Molecular FormulaC21H28N4O2
  • Average mass368.473 Da
  • Monoisotopic mass368.221222 Da
  • ChemSpider ID1029113

More details:

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

N,N'-Bis[4-(dimethylamino)phenyl]pentandiamid [German] [ACD/IUPAC Name]
N,N'-Bis[4-(dimethylamino)phenyl]pentanediamide [ACD/IUPAC Name]
N,N'-Bis[4-(diméthylamino)phényl]pentanediamide [French] [ACD/IUPAC Name]
Pentanediamide, N1,N5-bis[4-(dimethylamino)phenyl]- [ACD/Index Name]
116929-59-0 [RN]
AC1LOL93
AGN-PC-0K27UU
AKOS003307321
MCULE-5967287761
MFCD03401643
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13148564 [DBID]
ZINC00998442 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 657.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.3±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 3.13
    ACD/KOC (pH 5.5): 34.40
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 53.36
    ACD/KOC (pH 7.4): 585.92
    Polar Surface Area: 65 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 309.0±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 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):  23.46
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.659E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -13.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5819
   Biowin2 (Non-Linear Model)     :   0.2164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7669  (months      )
   Biowin4 (Primary Survey Model) :   3.1510  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0849
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4531
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  8.24E+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 = 210.4250 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  3.612E+004
      Log Koc:  4.558 

 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 = 1.382 (BCF = 24.12)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+012  hours   (1.283E+011 days)
    Half-Life from Model Lake : 3.359E+013  hours   (1.4E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       2.27e-005       1.22         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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