ChemSpider 2D Image | CP-132,484 | C14H18N2O

CP-132,484

  • Molecular FormulaC14H18N2O
  • Average mass230.305 Da
  • Monoisotopic mass230.141907 Da
  • ChemSpider ID117043

More details:






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

1-(2-Aminoethyl)-3-methyl-8,9-dihydropyrano(3,2-e)indole
2-(3-Methyl-3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)ethanamin [German] [ACD/IUPAC Name]
2-(3-Methyl-3,7,8,9-tetrahydropyrano[3,2-e]indol-1-yl)ethanamine [ACD/IUPAC Name]
2-(3-Méthyl-3,7,8,9-tétrahydropyrano[3,2-e]indol-1-yl)éthanamine [French] [ACD/IUPAC Name]
CP-132,484 [Wiki]
Pyrano(3,2-e)indole, 1-(2-aminoethyl)-3-methyl-8,9-dihydro-
Pyrano[3,2-e]indole-1-ethanamine, 3,7,8,9-tetrahydro-3-methyl- [ACD/Index Name]
143508-76-3 [RN]
2-(3-Methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
2-{3-METHYL-3H,7H,8H,9H-PYRANO[3,2-E]INDOL-1-YL}ETHAN-1-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CP 132484 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±27.3 °C
Index of Refraction: 1.635
Molar Refractivity: 66.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -0.85
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): 1.27
Polar Surface Area: 40 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 185.6±7.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-006  (Modified Grain method)
    Subcooled liquid VP: 4.5E-005 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):  1205
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.255E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0330
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3679
 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):  0.006 Pa (4.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  0.0364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.1463 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.88E+004
      Log Koc:  4.274 

 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 = 1.472 (BCF = 29.62)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.152E+006  hours   (3.397E+005 days)
    Half-Life from Model Lake : 8.893E+007  hours   (3.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.000856        1.05         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.212           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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