ChemSpider 2D Image | 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline | C9H9Cl2N

7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC9H9Cl2N
  • Average mass202.081 Da
  • Monoisotopic mass201.011200 Da
  • ChemSpider ID110451

More details:

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

61563-24-4 [RN]
7,8-Dichlor-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
7,8-Dichloro-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 7,8-dichloro-1,2,3,4-tetrahydro- [ACD/Index Name]
57987-77-6 [RN]
6282-58-2 [RN]
7,9-Dichloro-1,2,3,4-tetrahydroisoquinoline
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287837/
Isoquinoline, 7,9-dichloro-1,2,3,4-tetrahydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0EP5O913J [DBID]
1567923 [DBID]
UNII:A0EP5O913J [DBID]
UNII-A0EP5O913J [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 310.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 141.7±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.66
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 29.30
ACD/KOC (pH 7.4): 236.63
Polar Surface Area: 12 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 156.2±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00385 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):  1110
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  777.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -4.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4950
   Biowin2 (Non-Linear Model)     :   0.0993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  0.513 Pa (0.00385 mm Hg)
  Log Koa (Koawin est  ): 7.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  1.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000211 
       Mackay model           :  0.000467 
       Octanol/air (Koa) model:  0.00146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7314 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2835
      Log Koc:  3.453 

 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 = 1.638 (BCF = 43.46)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2320  hours   (96.66 days)
    Half-Life from Model Lake : 2.543E+004  hours   (1059 days)

 Removal In Wastewater Treatment:
    Total removal:               6.06  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           3.03         1000       
   Water     19.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.478           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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