ChemSpider 2D Image | 6,7-Dimethoxy-2-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline | C19H22N2O4

6,7-Dimethoxy-2-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID8602904

More details:






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

6,7-Dimethoxy-2-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-2-[2-(4-nitrophényl)éthyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-2-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]- [ACD/Index Name]
[82925-01-7]
1,2,3,4-tetrahydro-6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]isoquinoline
6,7-Dimethoxy-2-(4-nitrophenethyl)-1,2,3,4-tetrahydroisoquinoline
6,7-DIMETHOXY-2-[2-(4-NITRO-PHENYL)-ETHYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
6,7-DIMETHOXY-2-[2-(4-NITROPHENYL)ETHYL]-3,4-DIHYDRO-1H-ISOQUINOLINE
6-amino-5-methylnicotinic acid [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 496.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.9±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 33.29
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 215.62
ACD/KOC (pH 7.4): 1317.59
Polar Surface Area: 68 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 285.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.48E-007 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):  35.83
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.2821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7522  (months      )
   Biowin4 (Primary Survey Model) :   2.9745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2363
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1735
 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):  5.97E-005 Pa (4.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0502 
       Octanol/air (Koa) model:  7.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.9285 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.85E+004
      Log Koc:  4.767 

 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 = 1.916 (BCF = 82.46)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.11E+008  hours   (2.129E+007 days)
    Half-Life from Model Lake : 5.575E+009  hours   (2.323E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       3.61e-005       1.64         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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