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Search term: MF = 'C_{13}H_{16}N_{2}S'
ChemSpider 2D Image | N-Cyclopropyl-3,4-dihydro-2(1H)-isoquinolinecarbothioamide | C13H16N2S

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

  • Molecular FormulaC13H16N2S
  • Average mass232.344 Da
  • Monoisotopic mass232.103424 Da
  • ChemSpider ID842645

More details:

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

2(1H)-Isoquinolinecarbothioamide, N-cyclopropyl-3,4-dihydro- [ACD/Index Name]
N-Cyclopropyl-3,4-dihydro-2(1H)-isochinolincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-3,4-dihydro-2(1H)-isoquinoléinecarbothioamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-3,4-dihydro-2(1H)-isoquinolinecarbothioamide [ACD/IUPAC Name]
3,4-Dihydro-1H-isoquinoline-2-carbothioic acid cyclopropylamide
708291-48-9 [RN]
MFCD05656625
N-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
N-cyclopropyl-3,4-dihydroisoquinoline-2(1H)-carbothioamide

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

ZINC00613059 [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: 363.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.5±30.7 °C
    Index of Refraction: 1.667
    Molar Refractivity: 69.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.62
    ACD/KOC (pH 5.5): 403.02
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.62
    ACD/KOC (pH 7.4): 403.02
    Polar Surface Area: 47 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 187.2±5.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  1293
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.766E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -5.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9018
   Biowin2 (Non-Linear Model)     :   0.9516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5632
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 8.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  6.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.00552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0243 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  411.5
      Log Koc:  2.614 

 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 = 1.434 (BCF = 27.19)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+004  hours   (729.2 days)
    Half-Life from Model Lake :  1.91E+005  hours   (7960 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0659          1.65         1000       
   Water     19.8            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.274           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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