ChemSpider 2D Image | 2,2'-(Nonylimino)diethanol | C13H29NO2

2,2'-(Nonylimino)diethanol

  • Molecular FormulaC13H29NO2
  • Average mass231.375 Da
  • Monoisotopic mass231.219833 Da
  • ChemSpider ID2597469

More details:

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

2,2'-(Nonylimino)diethanol [ACD/IUPAC Name]
2,2'-(Nonylimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(Nonylimino)diéthanol [French] [ACD/IUPAC Name]
52891-02-8 [RN]
Ethanol, 2,2'-(nonylimino)bis- [ACD/Index Name]
2-[(2-HYDROXYETHYL)(NONYL)AMINO]ETHAN-1-OL
2-[(2-HYDROXYETHYL)(NONYL)AMINO]ETHANOL
2-[(2-hydroxyethyl)nonylamino]ethan-1-ol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 357.5±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 155.7±19.6 °C
Index of Refraction: 1.475
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.59
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 20.41
ACD/KOC (pH 7.4): 134.79
Polar Surface Area: 44 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 245.4±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  2581
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-010  atm-m3/mole
   Group Method:   3.30E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.506E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8580
   Biowin2 (Non-Linear Model)     :   0.8291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7539  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8546
   Biowin6 (MITI Non-Linear Model):   0.8992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0587
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 9.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1682 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.22
      Log Koc:  1.384 

 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 = 1.168 (BCF = 14.73)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+006  hours   (4.471E+004 days)
    Half-Life from Model Lake : 1.171E+007  hours   (4.877E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0192          2.21         1000       
   Water     19.8            360          1000       
   Soil      80.1            720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 708 hr

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