ChemSpider 2D Image | N,N-dimethylalaninol | C5H13NO

N,N-dimethylalaninol

  • Molecular FormulaC5H13NO
  • Average mass103.163 Da
  • Monoisotopic mass103.099716 Da
  • ChemSpider ID77453

More details:

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

15521-18-3 [RN]
1-Propanol, 2- (dimethylamino)-
1-Propanol, 2-(dimethylamino)- [ACD/Index Name]
2-(Dimethylamino)-1-propanol [ACD/IUPAC Name]
2-(Dimethylamino)-1-propanol [German] [ACD/IUPAC Name]
2-(Diméthylamino)-1-propanol [French] [ACD/IUPAC Name]
2-(Dimethylamino)propan-1-ol
2-(Dimethylamino)propanol
239-558-7 [EINECS]
2-Dimethylamino-1-propanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS029699 [DBID]
AIDS-029699 [DBID]
MFCD00014425 [DBID]
NSC 17707 [DBID]
NSC17707 [DBID]
NSC26882 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 133.8±13.0 °C at 760 mmHg
    Vapour Pressure: 3.6±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 43.3±6.0 kJ/mol
    Flash Point: 32.1±16.4 °C
    Index of Refraction: 1.437
    Molar Refractivity: 30.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.02
    ACD/LogD (pH 5.5): -2.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 23 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 29.5±3.0 dyne/cm
    Molar Volume: 116.2±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  150.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.52 (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 :   2.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.6079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4815
   Biowin6 (MITI Non-Linear Model):   0.5250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4846
 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):  159 Pa (1.19 mm Hg)
  Log Koa (Koawin est  ): 6.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-008 
       Octanol/air (Koa) model:  7.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-007 
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  6.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0494 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.648
      Log Koc:  0.423 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+005  hours   (1.054E+004 days)
    Half-Life from Model Lake : 2.761E+006  hours   (1.15E+005 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       0.048           2.7          1000       
   Water     40              360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 534 hr

    Click to predict properties on the Chemicalize site


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