ChemSpider 2D Image | US2625000 | C12H11N

US2625000

  • Molecular FormulaC12H11N
  • Average mass169.222 Da
  • Monoisotopic mass169.089142 Da
  • ChemSpider ID15603

More details:

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

2116-65-6 [RN]
218-319-0 [EINECS]
4-Benzylpyridin [German] [ACD/IUPAC Name]
4-Benzylpyridine [ACD/IUPAC Name]
4-Benzylpyridine [French] [ACD/IUPAC Name]
MFCD00006443 [MDL number]
Pyridine, 4- (phenylmethyl)-
Pyridine, 4-(phenylmethyl)- [ACD/Index Name]
US2625000
[2116-65-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1P29GQM0OH [DBID]
AC-907/25014306 [DBID]
AI3-19229 [DBID]
B30405_ALDRICH [DBID]
Ba 33216 [DBID]
BRN 0115831 [DBID]
NSC 8075 [DBID]
NSC8075 [DBID]
UNII:1P29GQM0OH [DBID]
UNII-1P29GQM0OH [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 285.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 115.0±0.0 °C
Index of Refraction: 1.576
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 21.98
ACD/KOC (pH 5.5): 238.57
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.03
ACD/KOC (pH 7.4): 640.68
Polar Surface Area: 13 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 162.1±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) =  3.06
    Log Kow (Exper. database match) =  2.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00368  (Modified Grain method)
    MP  (exp database):  12.4 deg C
    BP  (exp database):  288 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7162
       log Kow used: 2.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  580.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-007  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (exp database)
  Log Kaw used:  -4.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.7931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1935
   Biowin6 (MITI Non-Linear Model):   0.1344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7147
 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):  0.491 Pa (0.00368 mm Hg)
  Log Koa (Koawin est  ): 7.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-006 
       Octanol/air (Koa) model:  3.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6985 E-12 cm3/molecule-sec
      Half-Life =     1.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2253
      Log Koc:  3.353 

 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 = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (expkow database)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7120  hours   (296.6 days)
    Half-Life from Model Lake : 7.778E+004  hours   (3241 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.498           38.3         1000       
   Water     17.9            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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