ChemSpider 2D Image | 2,3-dihydro-n-methyl-1h-phenalen-2-amine | C14H15N

2,3-dihydro-n-methyl-1h-phenalen-2-amine

  • Molecular FormulaC14H15N
  • Average mass197.276 Da
  • Monoisotopic mass197.120453 Da
  • ChemSpider ID142082

More details:

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

1H-Phenalen-2-amine, 2,3-dihydro-N-methyl- [ACD/Index Name]
2,3-dihydro-n-methyl-1h-phenalen-2-amine
N-Methyl-2,3-dihydro-1H-phenalen-2-amin [German] [ACD/IUPAC Name]
N-Methyl-2,3-dihydro-1H-phenalen-2-amine [ACD/IUPAC Name]
N-Méthyl-2,3-dihydro-1H-phénalén-2-amine [French] [ACD/IUPAC Name]
33448-25-8 [RN]
33448-26-9 [RN]
U 64273A
U-64,273A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 183.6±20.3 °C
Index of Refraction: 1.639
Molar Refractivity: 64.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 21.22
Polar Surface Area: 12 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 178.9±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.000475 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):  77.57
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -5.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.9221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1093
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1571
 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):  0.0633 Pa (0.000475 mm Hg)
  Log Koa (Koawin est  ): 8.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-005 
       Octanol/air (Koa) model:  9.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00171 
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  0.00743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2486 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 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 = 1.701 (BCF = 50.26)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9710  hours   (404.6 days)
    Half-Life from Model Lake :  1.06E+005  hours   (4419 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0664          1.61         1000       
   Water     18.5            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.552           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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