ChemSpider 2D Image | BUDIPINE | C21H27N

BUDIPINE

  • Molecular FormulaC21H27N
  • Average mass293.446 Da
  • Monoisotopic mass293.214355 Da
  • ChemSpider ID62021

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1-(1,1-Dimethylethyl)-4,4-diphenyl-piperidine
1-(2-Methyl-2-propanyl)-4,4-diphenylpiperidin [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-4,4-diphenylpiperidine [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-4,4-diphénylpipéridine [French] [ACD/IUPAC Name]
1-tert-butyl-4,4-diphenylpiperidine
261-062-4 [EINECS]
4037
57982-78-2 [RN]
BUDIPINE [INN]
L9026OPI2Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5959608 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 168.7±24.8 °C
Index of Refraction: 1.558
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 7.99
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 5.07
ACD/KOC (pH 7.4): 18.73
Polar Surface Area: 3 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 290.6±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  6.018
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2909
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9157  (months      )
   Biowin4 (Primary Survey Model) :   2.8393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0518
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1439
 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):  0.00419 Pa (3.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  0.0954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2875 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.013E+005
      Log Koc:  5.846 

 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 = 3.227 (BCF = 1688)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1749  hours   (72.88 days)
    Half-Life from Model Lake : 1.922E+004  hours   (801 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.93  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       0.0508          2.58         1000       
   Water     8.19            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  31              1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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