ChemSpider 2D Image | Homarylamine | C10H13NO2

Homarylamine

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID10321

More details:

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

1,3-Benzodioxole-5-ethanamine, N-methyl- [ACD/Index Name]
2-(1,3-Benzodioxol-5-yl)-N-methylethanamin [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-methylethanamine [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
451-77-4 [RN]
533-10-8 [RN]
homarilamina [Spanish] [INN]
homarylamine [French] [INN]
Homarylamine [INN] [Wiki]
Homarylaminum [Latin] [INN]
More...

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

688 [DBID]
6FJ4B5B368 [DBID]
UNII-6FJ4B5B368 [DBID]
UNII:6FJ4B5B368 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1519 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 451774; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 274.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 106.8±8.2 °C
Index of Refraction: 1.545
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 158.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00227  (Modified Grain method)
    Subcooled liquid VP: 0.0059 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):  1.444e+004
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   6.00E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.707E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1345
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6412
   Biowin6 (MITI Non-Linear Model):   0.6534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7877
 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):  0.787 Pa (0.0059 mm Hg)
  Log Koa (Koawin est  ): 8.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  0.000215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.5065 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.7
      Log Koc:  2.491 

 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 = 0.737 (BCF = 5.451)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        132  hours   (5.5 days)
    Half-Life from Model Lake :       1552  hours   (64.68 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           2.06         1000       
   Water     33.9            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 725 hr

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