ChemSpider 2D Image | Ariadne | C13H21NO2

Ariadne

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID148565

More details:






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

1-(2,5-Dimethoxy-4-methylphenyl)-2-butanamin [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxy-4-methylphenyl)-2-butanamine [ACD/IUPAC Name]
1-(2,5-Diméthoxy-4-méthylphényl)-2-butanamine [French] [ACD/IUPAC Name]
Ariadne [Wiki]
Benzeneethanamine, α-ethyl-2,5-dimethoxy-4-methyl- [ACD/Index Name]
dimoxamine
α-Et-DOM
BL-3912A

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

CBDivE_007620 [DBID]
NSC292248 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 328.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 166.8±33.8 °C
Index of Refraction: 1.509
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.40
Polar Surface Area: 44 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 223.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000222  (Modified Grain method)
    Subcooled liquid VP: 0.000995 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):  1007
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.478E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -6.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1682
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4737
   Biowin6 (MITI Non-Linear Model):   0.3209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3064
 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):  0.133 Pa (0.000995 mm Hg)
  Log Koa (Koawin est  ): 9.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  0.000991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000816 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.0734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7175 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1833
      Log Koc:  3.263 

 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 = 1.576 (BCF = 37.65)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.582E+005  hours   (6592 days)
    Half-Life from Model Lake : 1.726E+006  hours   (7.192E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0302          2.3          1000       
   Water     14.9            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.311           8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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