ChemSpider 2D Image | 88445508X3 | C21H26N2O

88445508X3

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID59016

More details:






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

1-Piperidinebutanamide, α,α-diphenyl- [ACD/Index Name]
2,2-di(phenyl)-4-piperidin-1-ylbutanamide
2,2-Diphenyl-4-(1-piperidinyl)butanamid [German] [ACD/IUPAC Name]
2,2-Diphenyl-4-(1-piperidinyl)butanamide [ACD/IUPAC Name]
2,2-Diphényl-4-(1-pipéridinyl)butanamide [French] [ACD/IUPAC Name]
2,2-Diphenyl-4-(piperidin-1-yl)butanamide
237-816-3 [EINECS]
77-01-0 [RN]
88445508X3
a,a-Diphenyl-1-piperidinebutyramide
More...

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

2240 [DBID]
BRN 0281861 [DBID]
Hoe 9980 [DBID]
HUE 9980 [DBID]
NSC 8005 [DBID]
NSC8005 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.0±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.89
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 10.23
ACD/KOC (pH 7.4): 63.90
Polar Surface Area: 46 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 293.5±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-010  (Modified Grain method)
    Subcooled liquid VP: 6.4E-008 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):  6.373
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -11.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.6842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0095  (months      )
   Biowin4 (Primary Survey Model) :   3.1563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1419
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2069
 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):  8.53E-006 Pa (6.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3631 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.761E+005
      Log Koc:  5.678 

 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 = 2.143 (BCF = 138.8)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+010  hours   (6.668E+008 days)
    Half-Life from Model Lake : 1.746E+011  hours   (7.274E+009 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       6.2e-006        2.19         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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