Found 87 results

Search term: MF = 'C_{21}H_{26}FN_{2}O_{3}'
ChemSpider 2D Image | (1R)-1-(Acetamidomethyl)-2-(2-fluorobenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium | C21H26FN2O3

(1R)-1-(Acetamidomethyl)-2-(2-fluorobenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium

  • Molecular FormulaC21H26FN2O3
  • Average mass373.441 Da
  • Monoisotopic mass373.192200 Da
  • ChemSpider ID6404532

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-(Acetamidomethyl)-2-(2-fluorbenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisochinolinium [German] [ACD/IUPAC Name]
(1R)-1-(Acétamidométhyl)-2-(2-fluorobenzyl)-6,7-diméthoxy-1,2,3,4-tétrahydroisoquinoléinium [French] [ACD/IUPAC Name]
(1R)-1-(Acetamidomethyl)-2-(2-fluorobenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolinium [ACD/IUPAC Name]
Isoquinolinium, 1-[(acetylamino)methyl]-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, (1R)- [ACD/Index Name]

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

ZINC06871193 [DBID]

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

Density:
Boiling Point: 535.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.7±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 20.75
ACD/KOC (pH 5.5): 211.09
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.34
ACD/KOC (pH 7.4): 746.07
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  40.31
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0836
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4691  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0523
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4520
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  7.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.2789 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.049E+004
      Log Koc:  4.957 

 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 = 1.149 (BCF = 14.08)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.406E+012  hours   (2.253E+011 days)
    Half-Life from Model Lake : 5.898E+013  hours   (2.457E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       5.31e-008       1.43         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

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