ChemSpider 2D Image | Pirandamine | C17H23NO

Pirandamine

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID381558

More details:






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

1,3,4,9-Tetrahydro-N,N,1-trimethylindeno[2,1-c]pyran-1-ethanamine
57932-12-4 [RN]
AY-23,713
Indeno[2,1-c]pyran-1-ethanamine, 1,3,4,9-tetrahydro-N,N,1-trimethyl- [ACD/Index Name]
N,N-Dimethyl-2-(1-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-1-yl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(1-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-1-yl)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(1-méthyl-1,3,4,9-tétrahydroindéno[2,1-c]pyran-1-yl)éthanamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-N-(2-(1-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyran-1-yl)ethyl)amine
Pirandamine [Wiki]
42408-79-7 [RN]

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

AIDS128636 [DBID]
AIDS-128636 [DBID]
AY-23713 [DBID]
NSC293164 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 108.5±30.2 °C
Index of Refraction: 1.574
Molar Refractivity: 78.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.01
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 36.89
Polar Surface Area: 12 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 238.6±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000206 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):  153.5
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.244E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -6.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0569
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0800  (months      )
   Biowin4 (Primary Survey Model) :   2.9567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7605
 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):  0.0275 Pa (0.000206 mm Hg)
  Log Koa (Koawin est  ): 9.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00393 
       Mackay model           :  0.00866 
       Octanol/air (Koa) model:  0.0917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1402 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6686
      Log Koc:  3.825 

 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 = 2.145 (BCF = 139.5)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.031E+004  hours   (1680 days)
    Half-Life from Model Lake : 4.399E+005  hours   (1.833E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00689         0.248        1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  1.92            1.3e+004     0          
     Persistence Time: 1.66e+003 hr




                    

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