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Search term: MF = 'C_{17}H_{17}NO_{2}'

ChemSpider 2D Image | 6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline | C17H17NO2

6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID540767

More details:






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

6,7-Dimethoxy-1-phenyl-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-1-phényl-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1-phenyl-3,4-dihydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 3,4-dihydro-6,7-dimethoxy-1-phenyl- [ACD/Index Name]
10.1016/j.bmcl.2009.02.098
10172-39-1 [RN]
10172-51-7 [RN]
1-PHENYL-6,7-DIMETHOXY-3,4-DIHYDROISOQUINOLINE
1-PHENYL-6,7-DIMETHOXY-3,4-DIHYDROISOQUINOLINE,98%
AC1LDNNZ
More...

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

Maybridge1_000816 [DBID]
MLS000583403 [DBID]
SMR000186445 [DBID]
ZINC00150420 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 396.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 156.5±20.4 °C
Index of Refraction: 1.579
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 141.85
ACD/KOC (pH 5.5): 1057.60
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.46
ACD/KOC (pH 7.4): 1673.53
Polar Surface Area: 31 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 236.7±7.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  10.65
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.846E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -5.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0669
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3297
   Biowin6 (MITI Non-Linear Model):   0.1744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3413
 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):  0.00363 Pa (2.72E-005 mm Hg)
  Log Koa (Koawin est  ): 9.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000827 
       Octanol/air (Koa) model:  0.000705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.029 
       Mackay model           :  0.0621 
       Octanol/air (Koa) model:  0.0534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7024 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.665E+004
      Log Koc:  4.564 

 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 = 2.230 (BCF = 169.7)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+004  hours   (741.5 days)
    Half-Life from Model Lake : 1.943E+005  hours   (8094 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.118           4.03         1000       
   Water     15.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  2.3             8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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