ChemSpider 2D Image | 3-Chloro-1-isopropyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile | C13H15ClN2

3-Chloro-1-isopropyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile

  • Molecular FormulaC13H15ClN2
  • Average mass234.725 Da
  • Monoisotopic mass234.092377 Da
  • ChemSpider ID3072516

More details:

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

361534-70-5 [RN]
3-Chlor-1-isopropyl-5,6,7,8-tetrahydro-4-isochinolincarbonitril [German] [ACD/IUPAC Name]
3-Chloro-1-isopropyl-5,6,7,8-tétrahydro-4-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
3-Chloro-1-isopropyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile [ACD/IUPAC Name]
3-Chloro-1-isopropyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
3-Chloro-1-isopropyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile
4-Isoquinolinecarbonitrile, 3-chloro-5,6,7,8-tetrahydro-1-(1-methylethyl)- [ACD/Index Name]
3-chloro-1-(propan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
3-chloro-1-propan-2-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
AC1MZFF7
More...

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

MLS000587321 [DBID]
SMR000211253 [DBID]
ZINC04785838 [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: 339.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 159.0±27.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 64.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 904.25
    ACD/KOC (pH 5.5): 4546.85
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 904.25
    ACD/KOC (pH 7.4): 4546.86
    Polar Surface Area: 37 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 49.4±5.0 dyne/cm
    Molar Volume: 199.7±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000117  (Modified Grain method)
    Subcooled liquid VP: 0.000613 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):  1.567
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -5.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8692
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2395  (months      )
   Biowin4 (Primary Survey Model) :   3.1400  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0832
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2885
 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):  0.0817 Pa (0.000613 mm Hg)
  Log Koa (Koawin est  ): 10.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  0.00425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00293 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3983 E-12 cm3/molecule-sec
      Half-Life =     1.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7775
      Log Koc:  3.891 

 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 = 2.900 (BCF = 793.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+004  hours   (566.7 days)
    Half-Life from Model Lake : 1.485E+005  hours   (6188 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.182           34.7         1000       
   Water     8.47            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  12.4            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement