ChemSpider 2D Image | 4-[(4-Methylphenyl)amino]-1-butanol | C11H17NO

4-[(4-Methylphenyl)amino]-1-butanol

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID2396861

More details:

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

1-Butanol, 4-[(4-methylphenyl)amino]- [ACD/Index Name]
356086-86-7 [RN]
4-[(4-Methylphenyl)amino]-1-butanol [ACD/IUPAC Name]
4-[(4-Methylphenyl)amino]-1-butanol [German] [ACD/IUPAC Name]
4-[(4-Méthylphényl)amino]-1-butanol [French] [ACD/IUPAC Name]
4-[(4-methylphenyl)amino]butan-1-ol
[356086-86-7] [RN]
4-(4-methylanilino)butan-1-ol
4-(4-toluidino)-1-butanol
4-(p-tolylamino)butan-1-ol
More...

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

BAS 02984888 [DBID]
MFCD02603506 [DBID]
ZINC02597418 [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: 329.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 133.3±13.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 6.97
    ACD/KOC (pH 5.5): 115.08
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.64
    ACD/KOC (pH 7.4): 225.15
    Polar Surface Area: 32 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 172.2±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-005  (Modified Grain method)
    Subcooled liquid VP: 9.52E-005 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):  764.7
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7370.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.037E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -7.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6419
   Biowin2 (Non-Linear Model)     :   0.5624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4543
   Biowin6 (MITI Non-Linear Model):   0.4095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0415
 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):  0.0127 Pa (9.52E-005 mm Hg)
  Log Koa (Koawin est  ): 9.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00846 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0996 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.85
      Log Koc:  1.566 

 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 = 0.328 (BCF = 2.128)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+006  hours   (8.269E+004 days)
    Half-Life from Model Lake : 2.165E+007  hours   (9.021E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00732         3.66         1000       
   Water     21.1            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.0925          3.24e+003    0          
     Persistence Time: 719 hr

    Click to predict properties on the Chemicalize site


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