ChemSpider | 9-(2-(3-(1-Piperidinyl)propoxy)ethyl)-2,3,4,9-tetrahydro-1H-carbazole

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Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.683	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.65	ACD/LogD (pH 7.4):	2.71
ACD/BCF (pH 5.5):	1.96	ACD/BCF (pH 7.4):	22.49
ACD/KOC (pH 5.5):	7.72	ACD/KOC (pH 7.4):	88.61
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	17.4 Å²
Index of Refraction:	1.601	Molar Refractivity:	103.043 cm³
Molar Volume:	300.693 cm³	Polarizability:	40.849 10^-24cm³
Surface Tension:	43.4480018615723 dyne/cm	Density:	1.132 g/cm³
Flash Point:	263.915 °C	Enthalpy of Vaporization:	78.404 kJ/mol
Boiling Point:	512.772 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-009  (Modified Grain method)
    Subcooled liquid VP: 4.62E-007 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):  0.7391
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.801E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -7.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1422
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0335  (months      )
   Biowin4 (Primary Survey Model) :   2.9217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0776
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8315
 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):  6.16E-005 Pa (4.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0487 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.7204 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.428 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.955E+005
      Log Koc:  5.597 

 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 = 3.798 (BCF = 6278)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.304E+006  hours   (1.793E+005 days)
    Half-Life from Model Lake : 4.696E+007  hours   (1.957E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.00191         0.781        1000       
   Water     2.97            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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9-(2-(3-(1-Piperidinyl)propoxy)ethyl)-2,3,4,9-tetrahydro-1H-carbazole

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