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Search term: MF = 'C_{12}H_{25}NO_{3}'
ChemSpider 2D Image | 2-Butyl-5-hydroxy-N-(2-hydroxyethyl)hexanamide | C12H25NO3

2-Butyl-5-hydroxy-N-(2-hydroxyethyl)hexanamide

  • Molecular FormulaC12H25NO3
  • Average mass231.332 Da
  • Monoisotopic mass231.183441 Da
  • ChemSpider ID2378740

More details:

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

2-Butyl-5-hydroxy-N-(2-hydroxyethyl)hexanamid [German] [ACD/IUPAC Name]
2-Butyl-5-hydroxy-N-(2-hydroxyethyl)hexanamide [ACD/IUPAC Name]
2-Butyl-5-hydroxy-N-(2-hydroxyéthyl)hexanamide [French] [ACD/IUPAC Name]
Hexanamide, 2-butyl-5-hydroxy-N-(2-hydroxyethyl)- [ACD/Index Name]
2-Butyl-5-hydroxy-hexanoic acid (2-hydroxy-ethyl)-amide
334506-75-1 [RN]
AC1MIRB3
AGN-PC-0KA7O0
AKOS000509637
MCULE-9606529262
More...

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

BAS 01077109 [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: 431.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±6.0 kJ/mol
    Flash Point: 214.6±24.6 °C
    Index of Refraction: 1.475
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.70
    ACD/KOC (pH 5.5): 70.84
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.70
    ACD/KOC (pH 7.4): 70.84
    Polar Surface Area: 70 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 228.3±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-008 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):  3771
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7795e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -10.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2735
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2520  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2474  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7182
   Biowin6 (MITI Non-Linear Model):   0.8302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0929
 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):  6.36E-006 Pa (4.77E-008 mm Hg)
  Log Koa (Koawin est  ): 11.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3343 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (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 = 0.111 (BCF = 1.292)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+009  hours   (8.813E+007 days)
    Half-Life from Model Lake : 2.308E+010  hours   (9.615E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000307        6.7          1000       
   Water     30.8            208          1000       
   Soil      69.2            416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 402 hr

    Click to predict properties on the Chemicalize site


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