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ChemSpider 2D Image | 5,8-Dimethoxy-6-methyl-1,2-dihydro-2-naphthalenamine | C13H17NO2

5,8-Dimethoxy-6-methyl-1,2-dihydro-2-naphthalenamine

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID117730

More details:






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

2-Naphthalenamine, 1,2-dihydro-5,8-dimethoxy-6-methyl- [ACD/Index Name]
5,8-Diméthoxy-6-méthyl-1,2-dihydro-2-naphtalénamine [French] [ACD/IUPAC Name]
5,8-Dimethoxy-6-methyl-1,2-dihydro-2-naphthalenamine [ACD/IUPAC Name]
5,8-Dimethoxy-6-methyl-1,2-dihydro-2-naphthalinamin [German] [ACD/IUPAC Name]
5,8-dimethoxy-6-methyl-1,2-dihydronaphthalen-2-amine
2-Admdn
2-amino-5,8-dimethoxy-6-methyl-1,2-dihydronaphthalene
5,8-Dimethoxy-6-methyl-1,2-dihydro-naphthalen-2-ylamine
80387-95-7 [RN]
84746-05-4 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 198.2±35.2 °C
Index of Refraction: 1.552
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 20.57
Polar Surface Area: 44 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 201.4±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):  326.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000485 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):  1804
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1701
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5031
   Biowin6 (MITI Non-Linear Model):   0.2360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5137
 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):  0.0647 Pa (0.000485 mm Hg)
  Log Koa (Koawin est  ): 10.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  0.00344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.0037 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.1568 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1952
      Log Koc:  3.290 

 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 = 1.367 (BCF = 23.28)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+006  hours   (4.316E+004 days)
    Half-Life from Model Lake :  1.13E+007  hours   (4.708E+005 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       0.00581         0.899        1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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