ChemSpider 2D Image | (4-Phenyl-1-piperidinyl)(2,3,4-trimethoxyphenyl)methanone | C21H25NO4

(4-Phenyl-1-piperidinyl)(2,3,4-trimethoxyphenyl)methanone

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID1241876

More details:






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

(4-Phenyl-1-piperidinyl)(2,3,4-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
(4-Phenyl-1-piperidinyl)(2,3,4-trimethoxyphenyl)methanone [ACD/IUPAC Name]
(4-Phényl-1-pipéridinyl)(2,3,4-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
(4-Phenyl-piperidin-1-yl)-(2,3,4-trimethoxy-phenyl)-methanone
Methanone, (4-phenyl-1-piperidinyl)(2,3,4-trimethoxyphenyl)- [ACD/Index Name]
(4-phenylpiperidin-1-yl)(2,3,4-trimethoxyphenyl)methanone
(4-phenylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
4-phenyl-1-(2,3,4-trimethoxybenzoyl)piperidine
4-phenylpiperidyl 2,3,4-trimethoxyphenyl ketone
698987-28-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3671/0155623 [DBID]
BAS 14050940 [DBID]
ZINC01428359 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 536.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.0±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.91
ACD/KOC (pH 5.5): 1292.03
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.91
ACD/KOC (pH 7.4): 1292.03
Polar Surface Area: 48 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 310.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  9.927
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49785 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3670
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1323  (months      )
   Biowin4 (Primary Survey Model) :   3.7081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4949
   Biowin6 (MITI Non-Linear Model):   0.3157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4477
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 14.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  55.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3042 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.325E+004
      Log Koc:  4.636 

 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 = 1.791 (BCF = 61.75)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.999E+009  hours   (2.5E+008 days)
    Half-Life from Model Lake : 6.544E+010  hours   (2.727E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       8.05e-006       1.14         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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