ChemSpider 2D Image | 24KVS49VH2 | C15H20N4O2

24KVS49VH2

  • Molecular FormulaC15H20N4O2
  • Average mass288.345 Da
  • Monoisotopic mass288.158630 Da
  • ChemSpider ID8079696

More details:

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

1,3-Benzenediamine, 4,4'-[1,3-propanediylbis(oxy)]bis- [ACD/Index Name]
1,3-Bis(2,4-diaminophenoxy)propane
1,3-BIS-(2,4-DIAMINOPHENOXY)PROPANE
24KVS49VH2
279-845-4 [EINECS]
4,4'-[1,3-Propandiylbis(oxy)]di(1,3-benzoldiamin) [German] [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]di(1,3-benzenediamine) [ACD/IUPAC Name]
4,4'-[1,3-Propanediylbis(oxy)]di(1,3-benzènediamine) [French] [ACD/IUPAC Name]
4,4'-[Propane-1,3-diylbis(oxy)]dibenzene-1,3-diamine
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 574.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 341.9±22.4 °C
    Index of Refraction: 1.688
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 8
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -0.52
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.90
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.22
    Polar Surface Area: 123 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 224.0±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-008 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):  3.618e+004
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8407 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-020  atm-m3/mole
   Group Method:   3.15E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -17.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0609
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9059  (months      )
   Biowin4 (Primary Survey Model) :   3.1524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1885
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4138
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 17.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  5.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9770 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8101
      Log Koc:  3.909 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.156E+014  hours   (1.315E+013 days)
    Half-Life from Model Lake : 3.443E+015  hours   (1.435E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.68e-009       1.19         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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