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Search term: 102-81-8 (Found by approved synonym)
ChemSpider 2D Image | N,N-Dibutylethanolamine | C10H23NO

N,N-Dibutylethanolamine

  • Molecular FormulaC10H23NO
  • Average mass173.296 Da
  • Monoisotopic mass173.177963 Da
  • ChemSpider ID7339

More details:

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

N,N-Dibutylethanolamine
102-81-8 [RN]
2-(dibutylamino) ethanol
2-(dibutylamino)ethan-1-ol
2-(dibutylamino)-ethanol
2-(Dibutylamino)ethanol [ACD/IUPAC Name]
2-(Dibutylamino)ethanol [German] [ACD/IUPAC Name]
2-(Dibutylamino)éthanol [French] [ACD/IUPAC Name]
203-057-1 [EINECS]
2-Dibutylaminoethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1738441 [DBID]
3IT10X9MHO [DBID]
MFCD00014033 [DBID]
550035_ALDRICH [DBID]
AI3-26460 [DBID]
BRN 1738441 [DBID]
CCRIS 4784 [DBID]
NCGC00091656-01 [DBID]
NSC 6330 [DBID]
NSC6330 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 91.7±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.47
Polar Surface Area: 23 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 198.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75 deg C
    BP  (exp database):  229 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.157e+004
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-009  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -6.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8354
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3180  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6690
   Biowin6 (MITI Non-Linear Model):   0.7617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6927
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 8.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  6.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.00505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6712 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.19
      Log Koc:  1.840 

 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 = 0.849 (BCF = 7.061)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.556E+004  hours   (3149 days)
    Half-Life from Model Lake : 8.245E+005  hours   (3.435E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.179           2.38         1000       
   Water     26.6            208          1000       
   Soil      73.1            416          1000       
   Sediment  0.086           1.87e+003    0          
     Persistence Time: 344 hr

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