ChemSpider 2D Image | 4-[(3,4-Dimethylphenyl)amino]-1-butanol | C12H19NO

4-[(3,4-Dimethylphenyl)amino]-1-butanol

  • Molecular FormulaC12H19NO
  • Average mass193.285 Da
  • Monoisotopic mass193.146667 Da
  • ChemSpider ID1403240

More details:

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

1-Butanol, 4-[(3,4-dimethylphenyl)amino]- [ACD/Index Name]
327070-54-2 [RN]
4-[(3,4-Dimethylphenyl)amino]-1-butanol [ACD/IUPAC Name]
4-[(3,4-Dimethylphenyl)amino]-1-butanol [German] [ACD/IUPAC Name]
4-[(3,4-Diméthylphényl)amino]-1-butanol [French] [ACD/IUPAC Name]
4-[(3,4-dimethylphenyl)amino]butan-1-ol
4-((3,4-Dimethylphenyl)amino)butan-1-ol
4-(3,4-dimethylanilino)-1-butanol
4-(3,4-dimethylanilino)butan-1-ol
4-(3,4-Dimethyl-phenylamino)-butan-1-ol
More...

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

AN-329/15537629 [DBID]
BAS 02984893 [DBID]
MFCD02578882 [DBID]
ZINC02132392 [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: 349.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 131.5±15.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 14.09
    ACD/KOC (pH 5.5): 180.59
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.06
    ACD/KOC (pH 7.4): 423.67
    Polar Surface Area: 32 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 188.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-006  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  222.2
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2370.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -7.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6898
   Biowin2 (Non-Linear Model)     :   0.6523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4458
   Biowin6 (MITI Non-Linear Model):   0.3581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2348
 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):  0.00517 Pa (3.88E-005 mm Hg)
  Log Koa (Koawin est  ): 10.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00058 
       Octanol/air (Koa) model:  0.0074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  0.372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.4579 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.93
      Log Koc:  1.785 

 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 = 0.749 (BCF = 5.615)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.867E+006  hours   (7.779E+004 days)
    Half-Life from Model Lake : 2.037E+007  hours   (8.486E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.00338         1.66         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.185           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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