ChemSpider 2D Image | pridinol | C20H25NO

pridinol

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID4735

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

1,1-Diphenyl-3-(1-piperidinyl)-1-propanol [ACD/IUPAC Name]
1,1-Diphenyl-3-(1-piperidinyl)-1-propanol [German] [ACD/IUPAC Name]
1,1-Diphényl-3-(1-pipéridinyl)-1-propanol [French] [ACD/IUPAC Name]
1,1-Diphenyl-3-(piperidin-1-yl)propan-1-ol
1320
1-Piperidinepropanol, α,α-diphenyl- [ACD/Index Name]
1-Piperidinepropanol, α,α-diphenyl-
208-128-0 [EINECS]
213-529-9 [EINECS]
229-953-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C 238 [DBID]
BRN 0252983 [DBID]
C-238 [DBID]
DivK1c_000726 [DBID]
HH 212 [DBID]
HSDB 2684 [DBID]
KBio1_000726 [DBID]
KBio2_001800 [DBID]
KBio2_004368 [DBID]
KBio2_006936 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 229.9±27.4 °C
Index of Refraction: 1.576
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 5.33
ACD/KOC (pH 7.4): 37.17
Polar Surface Area: 23 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 273.8±3.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    MP  (exp database):  120.5 deg C
    Subcooled liquid VP: 1.06E-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):  33.01
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.649 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 :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4739
   Biowin2 (Non-Linear Model)     :   0.1774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1234  (months      )
   Biowin4 (Primary Survey Model) :   2.9898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6390
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  6.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3883 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+004
      Log Koc:  4.468 

 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 = 2.550 (BCF = 355.2)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.369E+007  hours   (2.654E+006 days)
    Half-Life from Model Lake : 6.948E+008  hours   (2.895E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000359        2.22         1000       
   Water     8.21            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.19            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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