ChemSpider 2D Image | 2-(1,4-Dimethoxy-2-naphthyl)ethanamine | C14H17NO2

2-(1,4-Dimethoxy-2-naphthyl)ethanamine

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID10546842

More details:






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

2-(1,4-DIMETHOXY-2-NAPHTHALENYL)ETHYLAMINE
2-(1,4-Dimethoxy-2-naphthyl)ethanamin [German] [ACD/IUPAC Name]
2-(1,4-Dimethoxy-2-naphthyl)ethanamine [ACD/IUPAC Name]
2-(1,4-Diméthoxy-2-naphtyl)éthanamine [French] [ACD/IUPAC Name]
2-(1,4-dimethoxynaphthalen-2-yl)ethanamine
207740-21-4 [RN]
2-Naphthaleneethanamine, 1,4-dimethoxy- [ACD/Index Name]
2-(1,4-dimethoxy-2-naphthyl)ethylamine
2-(1,4-dimethoxynaphth-2-yl)ethylamine
2-(1,4-dimethoxynaphthalen-2-yl)ethan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O5LSQ8027D [DBID]
UNII:O5LSQ8027D [DBID]
UNII-O5LSQ8027D [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 207.9±31.0 °C
Index of Refraction: 1.593
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.06
Polar Surface Area: 44 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 208.0±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-006  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  1583
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-010  atm-m3/mole
   Group Method:   8.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1098
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.3002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6373
 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):  0.0109 Pa (8.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.0104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0098 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4921 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4294
      Log Koc:  3.633 

 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 = 1.360 (BCF = 22.92)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.074E+005  hours   (4476 days)
    Half-Life from Model Lake : 1.172E+006  hours   (4.883E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0296          1.09         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.213           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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