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ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2-butanamine | C11H17NO

1-(4-Methoxyphenyl)-2-butanamine

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID14584691

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(4-Methoxyphenyl)-2-butanamin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2-butanamine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2-butanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α-ethyl-4-methoxy- [ACD/Index Name]
1-(4-METHOXY-PHENYL)-2-BUTANAMINE
114962-61-7 [RN]
MFCD00297062

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

    Density: 1.0±0.0 g/cm3
    Boiling Point: 275.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±0.0 kJ/mol
    Flash Point: 115.6±0.0 °C
    Index of Refraction: 1.514
    Molar Refractivity: 55.2±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): -0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.18
    Polar Surface Area: 35 Å2
    Polarizability: 21.9±0.0 10-24cm3
    Surface Tension: 35.2±0.0 dyne/cm
    Molar Volume: 183.3±0.0 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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00594  (Modified Grain method)
    Subcooled liquid VP: 0.0115 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):  5819
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -5.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0026
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3841
   Biowin6 (MITI Non-Linear Model):   0.2918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 7.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  1.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7890 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1526
      Log Koc:  3.183 

 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 = 1.092 (BCF = 12.36)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9256  hours   (385.7 days)
    Half-Life from Model Lake : 1.011E+005  hours   (4212 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.14            3.3          1000       
   Water     24              900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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