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Search term: MF = 'C_{9}H_{10}ClN'
ChemSpider 2D Image | 5-Chloro-1,2,3,4-tetrahydroisoquinoline | C9H10ClN

5-Chloro-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC9H10ClN
  • Average mass167.635 Da
  • Monoisotopic mass167.050171 Da
  • ChemSpider ID10635552

More details:

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

5-Chlor-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
5-Chloro-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
5-Chloro-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
73075-43-1 [RN]
Isoquinoline, 5-chloro-1,2,3,4-tetrahydro- [ACD/Index Name]
[2,3'-Bipyridine]-6'-carboxylic acid [ACD/Index Name]
[2,3-Bipyridine]-6-carboxylicacid(9CI)
[73075-43-1] [RN]
1382035-21-3 [RN]
5-Chloro-1,2,3,4-tetrahydro-isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 276.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 121.0±27.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.23
    ACD/KOC (pH 7.4): 14.70
    Polar Surface Area: 12 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 144.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00713  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  5824
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3173.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -4.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6938
   Biowin2 (Non-Linear Model)     :   0.5744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 7.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  3.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6715 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1715
      Log Koc:  3.234 

 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 = 1.142 (BCF = 13.86)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1568  hours   (65.31 days)
    Half-Life from Model Lake : 1.721E+004  hours   (717 days)

 Removal In Wastewater Treatment:
    Total removal:               2.85  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            2.93         1000       
   Water     24.5            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 915 hr

    Click to predict properties on the Chemicalize site


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