ChemSpider 2D Image | N-(2-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarbothioamide | C16H15ClN2S

N-(2-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarbothioamide

  • Molecular FormulaC16H15ClN2S
  • Average mass302.822 Da
  • Monoisotopic mass302.064453 Da
  • ChemSpider ID604868

More details:

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

2(1H)-Isoquinolinecarbothioamide, N-(2-chlorophenyl)-3,4-dihydro- [ACD/Index Name]
N-(2-Chlorophényl)-3,4-dihydro-2(1H)-isoquinoléinecarbothioamide [French] [ACD/IUPAC Name]
N-(2-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarbothioamide [ACD/IUPAC Name]
N-(2-chlorophenyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
N-(2-Chlorphenyl)-3,4-dihydro-2(1H)-isochinolincarbothioamid [German] [ACD/IUPAC Name]
N2-(2-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
[(2-chlorophenyl)amino]-2-1,2,3,4-tetrahydroisoquinolylmethane-1-thione
216774-62-8 [RN]
3,4-Dihydro-1H-isoquinoline-2-carbothioic acid (2-chloro-phenyl)-amide
N-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

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

ZINC00067409 [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: 432.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.1±31.5 °C
    Index of Refraction: 1.707
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 507.03
    ACD/KOC (pH 5.5): 3005.16
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 507.01
    ACD/KOC (pH 7.4): 3005.04
    Polar Surface Area: 47 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 225.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.26E-006 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):  20.39
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02536 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6858
   Biowin2 (Non-Linear Model)     :   0.4904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1943  (months      )
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0819
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1466
 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):  0.000435 Pa (3.26E-006 mm Hg)
  Log Koa (Koawin est  ): 10.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8768 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4734
      Log Koc:  3.675 

 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 = 2.700 (BCF = 501.6)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.351E+004  hours   (3480 days)
    Half-Life from Model Lake : 9.112E+005  hours   (3.797E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0328          2.45         1000       
   Water     10.1            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  8.27            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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