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Search term: ZECGBUYROKQBIO-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-(4-Biphenylyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline | C25H27NO2

1-(4-Biphenylyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC25H27NO2
  • Average mass373.487 Da
  • Monoisotopic mass373.204193 Da
  • ChemSpider ID2879498

More details:

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

1-(4-Biphenylyl)-6,7-diethoxy-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
1-(4-Biphénylyl)-6,7-diéthoxy-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
1-(4-Biphenylyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1-[1,1'-biphenyl]-4-yl-6,7-diethoxy-1,2,3,4-tetrahydro- [ACD/Index Name]
1-(biphenyl-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

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

A2719/0115537 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 521.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 224.3±19.6 °C
Index of Refraction: 1.576
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 37.22
ACD/KOC (pH 5.5): 86.82
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 1834.88
ACD/KOC (pH 7.4): 4279.94
Polar Surface Area: 30 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 342.8±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.77E-008 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):  0.5334
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -8.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1701
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2291  (months      )
   Biowin4 (Primary Survey Model) :   3.4427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2220
 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):  2.36E-006 Pa (1.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3064 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.658E+006
      Log Koc:  6.425 

 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 = 3.745 (BCF = 5562)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.526E+007  hours   (1.886E+006 days)
    Half-Life from Model Lake : 4.938E+008  hours   (2.057E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.00407         1.53         1000       
   Water     3.22            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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