ChemSpider 2D Image | 2,2'-(1,3-Propanediyldiimino)diethanol | C7H18N2O2

2,2'-(1,3-Propanediyldiimino)diethanol

  • Molecular FormulaC7H18N2O2
  • Average mass162.230 Da
  • Monoisotopic mass162.136826 Da
  • ChemSpider ID367661

More details:

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

10563-27-6 [RN]
2,2'-(1,3-Propandiyldiimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(1,3-Propanediyldiimino)diethanol [ACD/IUPAC Name]
2,2'-(1,3-Propanediyldiimino)diéthanol [French] [ACD/IUPAC Name]
2,2'-(Propan-1,3-diyldiimino)diethanol
2,2'-(Propane-1,3-diylbis(azanediyl))diethanol
2,2'-(Propane-1,3-diyldiimino)diethanol
Ethanol, 2,2'-(1,3-propanediyldiimino)bis- [ACD/Index Name]
N,N'-Bis(2-Hydroxyethyl)propane-1,3-diamine
[10563-27-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC68297 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 317.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±6.0 kJ/mol
    Flash Point: 140.0±14.3 °C
    Index of Refraction: 1.483
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -1.63
    ACD/LogD (pH 5.5): -5.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 65 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 156.7±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) =  -1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.63E-005 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):  1e+006
       log Kow used: -1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   3.01E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.015E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.74  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2954
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9591  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9643
   Biowin6 (MITI Non-Linear Model):   0.9079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6381
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00484 Pa (3.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00062 
       Octanol/air (Koa) model:  0.007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0219 
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  0.359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.4709 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.78E+010  hours   (1.992E+009 days)
    Half-Life from Model Lake : 5.215E+011  hours   (2.173E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.76e-007       1.44         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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