ChemSpider 2D Image | Pethidine intermediate A | C13H16N2

Pethidine intermediate A

  • Molecular FormulaC13H16N2
  • Average mass200.279 Da
  • Monoisotopic mass200.131348 Da
  • ChemSpider ID56289

More details:






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

1-Methyl-4-phenyl-4-piperidincarbonitril [German] [ACD/IUPAC Name]
1-Methyl-4-phenyl-4-piperidinecarbonitrile [ACD/IUPAC Name]
1-Méthyl-4-phényl-4-pipéridinecarbonitrile [French] [ACD/IUPAC Name]
1-methyl-4-phenylpiperidine-4-carbonitrile
1-Methyl-4-phenyl-piperidine-4-carbonitrile
222-847-7 [EINECS]
3627-62-1 [RN]
4-cyano-1-methyl-4-phenylpiperidine
4-Piperidinecarbonitrile, 1-methyl-4-phenyl- [ACD/Index Name]
Pethidine intermediate A [Wiki]
More...

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

A3670/0155610 [DBID]
BAS 13091325 [DBID]
DEA No. 9232 [DBID]
NSC28344 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 332.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 141.0±17.1 °C
Index of Refraction: 1.565
Molar Refractivity: 61.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 17.29
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 21.47
ACD/KOC (pH 7.4): 292.65
Polar Surface Area: 27 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 187.1±5.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000492 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):  4561
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7591.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.709E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6981
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.0570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.1305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3916
 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):  0.0656 Pa (0.000492 mm Hg)
  Log Koa (Koawin est  ): 9.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-005 
       Octanol/air (Koa) model:  0.000499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.0384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7547 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2469
      Log Koc:  3.392 

 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 = 0.854 (BCF = 7.145)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.576E+005  hours   (2.74E+004 days)
    Half-Life from Model Lake : 7.174E+006  hours   (2.989E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00835         2.68         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.82e+003 hr




                    

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