ChemSpider 2D Image | 1,2,4-Trimethyl-1,2,3,4-tetrahydro[1]benzofuro[3,2-c]pyridin-8-amine | C14H18N2O

1,2,4-Trimethyl-1,2,3,4-tetrahydro[1]benzofuro[3,2-c]pyridin-8-amine

  • Molecular FormulaC14H18N2O
  • Average mass230.305 Da
  • Monoisotopic mass230.141907 Da
  • ChemSpider ID532008

More details:

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

1,2,4-Trimethyl-1,2,3,4-tetrahydro[1]benzofuro[3,2-c]pyridin-8-amin [German] [ACD/IUPAC Name]
1,2,4-Trimethyl-1,2,3,4-tetrahydro[1]benzofuro[3,2-c]pyridin-8-amine [ACD/IUPAC Name]
1,2,4-Triméthyl-1,2,3,4-tétrahydro[1]benzofuro[3,2-c]pyridin-8-amine [French] [ACD/IUPAC Name]
1,2,4-Trimethyl-1,2,3,4-tetrahydro-benzo[4,5]furo[3,2-c]pyridin-8-ylamine
298213-31-7 [RN]
3,4,6-trimethyl-8-oxa-4-azatricyclo[7.4.0.0²,?]trideca-1(13),2(7),9,11-tetraen-12-amine
Benzofuro[3,2-c]pyridin-8-amine, 1,2,3,4-tetrahydro-1,2,4-trimethyl- [ACD/Index Name]
Pyrido[4,3-b]benzofuran-8-amine, 1,2,3,4-tetrahydro-1,2,4-trimethyl-
1,2,4-Trimethyl-1,2,3,4-tetrahydro-benzo[4,5]furo[
1,2,4-Trimethyl-1,2,3,4-tetrahydro-benzo[4,5]furo[3,2- c ]pyridin-8-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01062748 [DBID]
EU-0034479 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.9±26.5 °C
Index of Refraction: 1.598
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 7.71
ACD/KOC (pH 7.4): 94.38
Polar Surface Area: 42 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 206.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  5394
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2189.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.360E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3308
   Biowin2 (Non-Linear Model)     :   0.1050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2423  (months      )
   Biowin4 (Primary Survey Model) :   3.1962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0502
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9047
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 10.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.00479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.2543 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.995 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   443.625000 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Min
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  885.8
      Log Koc:  2.947 

 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 = 0.885 (BCF = 7.67)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.17E+006  hours   (2.571E+005 days)
    Half-Life from Model Lake : 6.731E+007  hours   (2.805E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00072         0.0579       1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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