ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-2-butanamine | C12H19NO2

1-(2,5-Dimethoxyphenyl)-2-butanamine

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID15384808

More details:

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

1-(2,5-Dimethoxyphenyl)-2-butanamin [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-2-butanamine [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-2-butanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α-ethyl-2,5-dimethoxy- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 156.3±31.0 °C
Index of Refraction: 1.509
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 44 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 207.3±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000653  (Modified Grain method)
    Subcooled liquid VP: 0.00213 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):  3503
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  546.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -6.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1202
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4822
   Biowin6 (MITI Non-Linear Model):   0.3701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5827
 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):  0.284 Pa (0.00213 mm Hg)
  Log Koa (Koawin est  ): 9.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000381 
       Mackay model           :  0.000844 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6409 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1109
      Log Koc:  3.045 

 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 = 1.154 (BCF = 14.27)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+005  hours   (7044 days)
    Half-Life from Model Lake : 1.844E+006  hours   (7.685E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0319          2.6          1000       
   Water     18.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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