ChemSpider 2D Image | 4-(Dimethylamino)-1-butanol | C6H15NO

4-(Dimethylamino)-1-butanol

  • Molecular FormulaC6H15NO
  • Average mass117.189 Da
  • Monoisotopic mass117.115364 Da
  • ChemSpider ID75209

More details:

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

13330-96-6 [RN]
1-Butanol, 4-(dimethylamino)- [ACD/Index Name]
236-380-1 [EINECS]
4-(Dimethylamino)-1-butanol [ACD/IUPAC Name]
4-(Dimethylamino)-1-butanol [German] [ACD/IUPAC Name]
4-(Diméthylamino)-1-butanol [French] [ACD/IUPAC Name]
4-(Dimethylamino)butan-1-ol
MFCD00020624 [MDL number]
[13330-96-6] [RN]
1-Butanol,4-(dimethylamino)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91376_FLUKA [DBID]
NSC165645 [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: 164.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.6±6.0 kJ/mol
    Flash Point: 45.7±19.2 °C
    Index of Refraction: 1.443
    Molar Refractivity: 35.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.05
    ACD/LogD (pH 5.5): -3.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 23 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 132.3±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.246  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.539e+005
       log Kow used: 0.05 (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 :   3.12E-009  atm-m3/mole
   Group Method:   3.54E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -6.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6452
   Biowin2 (Non-Linear Model)     :   0.5596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6383
   Biowin6 (MITI Non-Linear Model):   0.7434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1612
 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):  29.2 Pa (0.219 mm Hg)
  Log Koa (Koawin est  ): 6.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-007 
       Octanol/air (Koa) model:  2.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-006 
       Mackay model           :  8.22E-006 
       Octanol/air (Koa) model:  0.000173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2006 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.448
      Log Koc:  0.736 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.79E+005  hours   (7460 days)
    Half-Life from Model Lake : 1.953E+006  hours   (8.139E+004 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       0.0686          2.98         1000       
   Water     39.9            360          1000       
   Soil      60              720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 523 hr

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