ChemSpider 2D Image | N-(4-Methylphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide | C17H18N2O

N-(4-Methylphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID1430478

More details:






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

2(1H)-Isoquinolinecarboxamide, 3,4-dihydro-N-(4-methylphenyl)- [ACD/Index Name]
N-(4-Methylphenyl)-3,4-dihydro-2(1H)-isochinolincarboxamid [German] [ACD/IUPAC Name]
N-(4-Méthylphényl)-3,4-dihydro-2(1H)-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Methylphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide [ACD/IUPAC Name]
N-(4-methylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
3,4-Dihydro-1H-isoquinoline-2-carboxylic acid p-tolylamide
304659-09-4 [RN]
MFCD01961178
N-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
N-(4-METHYLPHENYL)-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000538989 [DBID]
SMR000144805 [DBID]
ZINC02205497 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.1±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 521.00
    ACD/KOC (pH 5.5): 3064.16
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 520.99
    ACD/KOC (pH 7.4): 3064.09
    Polar Surface Area: 32 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 222.2±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) =  4.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  429.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.02E-008  (Modified Grain method)
        Subcooled liquid VP: 1.61E-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):  6.362
           log Kow used: 4.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4168 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.21E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.765E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.07  (KowWin est)
      Log Kaw used:  -8.764  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.834
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7301
       Biowin2 (Non-Linear Model)     :   0.5941
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4609  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0647
       Biowin6 (MITI Non-Linear Model):   0.0197
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5483
     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):  0.000215 Pa (1.61E-006 mm Hg)
      Log Koa (Koawin est  ): 12.834
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.014 
           Octanol/air (Koa) model:  1.67 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.335 
           Mackay model           :  0.528 
           Octanol/air (Koa) model:  0.993 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  69.0198 E-12 cm3/molecule-sec
          Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.860 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.432 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6987
          Log Koc:  3.844 
    
     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 = 2.437 (BCF = 273.3)
           log Kow used: 4.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.27E+007  hours   (9.457E+005 days)
        Half-Life from Model Lake : 2.476E+008  hours   (1.032E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.36  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.01  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       0.000497        3.72         1000       
       Water     10.9            900          1000       
       Soil      86.1            1.8e+003     1000       
       Sediment  3.02            8.1e+003     0          
         Persistence Time: 1.89e+003 hr
    
    
    
    
                        

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