ChemSpider 2D Image | 3,4-Dihydro-6,7-dimethoxy-N-(2-(2-methoxyphenoxy)ethyl)-2(1H)-isoquinolinecarboximidamide | C21H27N3O4

3,4-Dihydro-6,7-dimethoxy-N-(2-(2-methoxyphenoxy)ethyl)-2(1H)-isoquinolinecarboximidamide

  • Molecular FormulaC21H27N3O4
  • Average mass385.457 Da
  • Monoisotopic mass385.200165 Da
  • ChemSpider ID34637

More details:

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

2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-6,7-dimethoxy-N'-[2-(2-methoxyphenoxy)ethyl]- [ACD/Index Name]
3,4-Dihydro-6,7-dimethoxy-N-(2-(2-methoxyphenoxy)ethyl)-2(1H)-isoquinolinecarboximidamide
6,7-Dimethoxy-N'-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-2(1H)-isochinolincarboximidamid [German] [ACD/IUPAC Name]
6,7-Diméthoxy-N'-[2-(2-méthoxyphénoxy)éthyl]-3,4-dihydro-2(1H)-isoquinoléinecarboximidamide [French] [ACD/IUPAC Name]
6,7-Dimethoxy-N'-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-2(1H)-isoquinolinecarboximidamide [ACD/IUPAC Name]
36576-29-1 [RN]
N-(2-o-Methoxyphenoxyethyl)-6,7-dimethoxy-3,4-dihydro-2-(1H)-isoquinoline carboxamidine
N-(2-O-METHOXYPHENOXYETHYL)-6,7-DIMETHOXY-3,4-DIHYDRO-2-1H-ISOQUINOLINE CARBOXAMIDINE

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

SC 3123 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 550.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.7±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 105.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.39
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.55
Polar Surface Area: 79 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 320.6±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-010  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  19.39
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1463
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0400  (months      )
   Biowin4 (Primary Survey Model) :   3.5316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4040
   Biowin6 (MITI Non-Linear Model):   0.1563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5397
 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):  7.51E-006 Pa (5.63E-008 mm Hg)
  Log Koa (Koawin est  ): 18.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  2.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.1977 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.263E+006
      Log Koc:  6.101 

 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 = 1.363 (BCF = 23.07)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.909E+013  hours   (4.129E+012 days)
    Half-Life from Model Lake : 1.081E+015  hours   (4.504E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.42e-009       1.32         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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