ChemSpider 2D Image | NNC052090 | C27H30N2O2

NNC052090

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID8063702

More details:

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

1-[3-(9H-Carbazol-9-yl)propyl]-4-(2-methoxyphenyl)-4-piperidinol [German] [ACD/IUPAC Name]
1-[3-(9H-Carbazol-9-yl)propyl]-4-(2-methoxyphenyl)-4-piperidinol [ACD/IUPAC Name]
1-[3-(9H-Carbazol-9-yl)propyl]-4-(2-méthoxyphényl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-Piperidinol, 1-[3-(9H-carbazol-9-yl)propyl]-4-(2-methoxyphenyl)- [ACD/Index Name]
NNC052090
1-(3-(9h-carbazol-9-yl)-1-propyl)-4-(2-methoxyphenyl)-4-piperidinol
1-(3-(9H-Carbazol-9-yl)propyl)-4-(2-methoxyphenyl)piperidin-4-ol
1-(3-carbazol-9-ylpropyl)-4-(2-methoxyphenyl)piperidin-4-ol
1-[3-(9-carbazolyl)propyl]-4-(2-methoxyphenyl)-4-piperidinol
1-[3-(9H-carbazol-9-yl)propyl]-4-(2-methoxyphenyl)piperidin-4-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 623.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 330.9±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 124.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 15.03
ACD/KOC (pH 5.5): 46.97
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 756.41
ACD/KOC (pH 7.4): 2363.01
Polar Surface Area: 38 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 354.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-014  (Modified Grain method)
    Subcooled liquid VP: 5.78E-012 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):  0.03241
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.217E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0876
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5973  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1018
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0967
 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):  7.71E-010 Pa (5.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+003 
       Octanol/air (Koa) model:  2.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.8498 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.077 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.844E+005
      Log Koc:  5.266 

 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 = 3.612 (BCF = 4097)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+012  hours   (4.209E+010 days)
    Half-Life from Model Lake : 1.102E+013  hours   (4.592E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.000315        0.803        1000       
   Water     1.83            4.32e+003    1000       
   Soil      67.7            8.64e+003    1000       
   Sediment  30.5            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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