ChemSpider 2D Image | 1-(Chloromethyl)-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline | C14H18ClNO2

1-(Chloromethyl)-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline

  • Molecular FormulaC14H18ClNO2
  • Average mass267.751 Da
  • Monoisotopic mass267.102600 Da
  • ChemSpider ID654282

More details:

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

1-(Chlormethyl)-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
1-(Chlorométhyl)-6,7-diméthoxy-3,3-diméthyl-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
1-(Chloromethyl)-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline [ACD/IUPAC Name]
384357-13-5 [RN]
Isoquinoline, 1-(chloromethyl)-3,4-dihydro-6,7-dimethoxy-3,3-dimethyl- [ACD/Index Name]
1-(chloromethyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline
MFCD01106335
VS-12681

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

ChemDiv1_019991 [DBID]
ZINC00194306 [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: 353.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 167.3±27.9 °C
    Index of Refraction: 1.541
    Molar Refractivity: 72.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 78.25
    ACD/KOC (pH 5.5): 649.81
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 152.90
    ACD/KOC (pH 7.4): 1269.61
    Polar Surface Area: 31 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 34.5±7.0 dyne/cm
    Molar Volume: 229.9±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000125 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):  0.6013
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.972E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -4.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6432
   Biowin2 (Non-Linear Model)     :   0.6691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0311  (months      )
   Biowin4 (Primary Survey Model) :   3.2931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3865
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2383
 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):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 9.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.00199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0289 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7215
      Log Koc:  3.858 

 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 = 3.353 (BCF = 2255)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1744  hours   (72.65 days)
    Half-Life from Model Lake : 1.916E+004  hours   (798.3 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.075           4.35         1000       
   Water     7.01            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  37.2            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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