ChemSpider 2D Image | MEAI | C10H13NO

MEAI

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID11591017

More details:

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

1H-Inden-2-amine, 2,3-dihydro-5-methoxy- [ACD/Index Name]
2,3-dihydro-5-methoxy-1H-Inden-2-amine
2-Amino-5-Methoxyindan
5-Methoxy-2-indanamin [German] [ACD/IUPAC Name]
5-Methoxy-2-indanamine [ACD/IUPAC Name]
5-Méthoxy-2-indanamine [French] [ACD/IUPAC Name]
5-Methoxyindan-2-ylamine
73305-09-6 [RN]
MEAI
[73305-09-6] [RN]
More...

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

CCRIS 4693 [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: 277.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 128.2±20.6 °C
    Index of Refraction: 1.562
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): -1.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.36
    Polar Surface Area: 35 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 150.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00644  (Modified Grain method)
    Subcooled liquid VP: 0.014 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):  3.151e+004
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3066.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.389E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -6.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0649
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.2410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6214
 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):  1.87 Pa (0.014 mm Hg)
  Log Koa (Koawin est  ): 7.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  9.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.000744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8692 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.8
      Log Koc:  2.936 

 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 = 0.499 (BCF = 3.157)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.197E+004  hours   (1332 days)
    Half-Life from Model Lake : 3.488E+005  hours   (1.453E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.103           2.42         1000       
   Water     36.7            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 836 hr

    Click to predict properties on the Chemicalize site


    Advertisement