ChemSpider 2D Image | 1-Phenyl-3,5-diethyl-2-propyl-1,2-dihydropyridine | C18H25N

1-Phenyl-3,5-diethyl-2-propyl-1,2-dihydropyridine

  • Molecular FormulaC18H25N
  • Average mass255.398 Da
  • Monoisotopic mass255.198700 Da
  • ChemSpider ID106077

More details:

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

1-Phenyl-3,5-diethyl-2-propyl-1,2-dihydropyridine
252-091-3 [EINECS]
3,5-DIETHYL-1,2-DIHYDRO-1-PHENYL-2-PROPYLPYRIDINE
3,5-Diethyl-1-phenyl-2-propyl-1,2-dihydropyridin [German] [ACD/IUPAC Name]
3,5-Diethyl-1-phenyl-2-propyl-1,2-dihydropyridine [ACD/IUPAC Name]
3,5-Diéthyl-1-phényl-2-propyl-1,2-dihydropyridine [French] [ACD/IUPAC Name]
34562-31-7 [RN]
MFCD00071789 [MDL number]
Pyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propyl- [ACD/Index Name]
3,5-Diethyl-1,2-dihydro-1-phenyl-2-n-propylpyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BZ2006225R [DBID]
UNII:BZ2006225R [DBID]
CCRIS 4693 [DBID]
NSC35430 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 359.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 154.3±20.0 °C
Index of Refraction: 1.518
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5767.05
ACD/KOC (pH 5.5): 17126.96
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5767.18
ACD/KOC (pH 7.4): 17127.33
Polar Surface Area: 3 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 273.5±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  0.05323
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -1.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5488
   Biowin2 (Non-Linear Model)     :   0.2608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1323
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7401
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 7.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  2.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.5399 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.473E+004
      Log Koc:  4.541 

 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 = 4.365 (BCF = 2.318e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000998 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.568  hours
    Half-Life from Model Lake :        162  hours   (6.751 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.58  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00228         0.113        1000       
   Water     2.46            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  64.9            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

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