ChemSpider 2D Image | CHEMBRDG-BB 4100070 | C16H18N2O2

CHEMBRDG-BB 4100070

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID3786072

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

3161-08-8 [RN]
6,7-Dimethoxy-1-(3-pyridinyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-1-(3-pyridinyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1-(3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
6,7-dimethoxy-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CHEMBRDG-BB 4100070
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-(3-pyridinyl)- [ACD/Index Name]
6,7-dimethoxy-1-(3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline oxalate
6,7-dimethoxy-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline
8/8/3161
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 207.1±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.86
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 88.38
Polar Surface Area: 43 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 237.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  9.953e+004
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3895.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9366
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.5680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3026
   Biowin6 (MITI Non-Linear Model):   0.0959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0700
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 12.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  1.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0330 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.068E+004
      Log Koc:  4.316 

 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 = 0.715 (BCF = 5.194)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.978E+009  hours   (1.657E+008 days)
    Half-Life from Model Lake : 4.339E+010  hours   (1.808E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.03e-006       1.7          1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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