ChemSpider 2D Image | benzylisoquinoline | C16H13N

benzylisoquinoline

  • Molecular FormulaC16H13N
  • Average mass219.281 Da
  • Monoisotopic mass219.104797 Da
  • ChemSpider ID21830

More details:

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

1-(PHENYLMETHYL)ISOQUINOLINE
1-Benzylisochinolin [German] [ACD/IUPAC Name]
1-Benzylisoquinoléine [French] [ACD/IUPAC Name]
1-Benzylisoquinoline [ACD/IUPAC Name]
6907-59-1 [RN]
benzylisoquinoline
Isoquinoline, 1-(phenylmethyl)- [ACD/Index Name]
Isoquinoline, 1-benzyl-
BENZYLISOQUINOLINE|1-BENZYLISOQUINOLINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 162.7±12.0 °C
Index of Refraction: 1.649
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 318.46
ACD/KOC (pH 5.5): 1476.04
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.28
ACD/KOC (pH 7.4): 5391.77
Polar Surface Area: 13 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 196.2±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-006  (Modified Grain method)
    Subcooled liquid VP: 8.25E-005 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):  6.095
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-008  atm-m3/mole
   Group Method:   9.52E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -5.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8259
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0945
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1173
 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):  0.011 Pa (8.25E-005 mm Hg)
  Log Koa (Koawin est  ): 10.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.00246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00975 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9003 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 2.686 (BCF = 485.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.107E+004  hours   (3795 days)
    Half-Life from Model Lake : 9.937E+005  hours   (4.14E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0553          9.54         1000       
   Water     11.1            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  6.64            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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