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Search term: 112794-29-3 (Found by approved synonym)
ChemSpider 2D Image | 1,2,3,4-Tetrahydro-3-isoquinolinecarboxamide | C10H12N2O

1,2,3,4-Tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID4143375

More details:

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

1,2,3,4-Tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
1,2,3,4-Tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-isoquinoline-3-; carboxylic acid amide
1,2,3,4-Tetrahydroisoquinoline-3-carboxamide
112794-29-3 [RN]
3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro- [ACD/Index Name]
[112794-29-3] [RN]
1,2,3,4-Tetrahydro isoquinoline-3-carboxamide
1,2,3,4-Tetrahydro-isoquinoline-3-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 14747243 [DBID]
MFCD06655410 [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: 413.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.6±25.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 49.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.23
    ACD/LogD (pH 5.5): -1.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.56
    Polar Surface Area: 55 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 150.7±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-006  (Modified Grain method)
    Subcooled liquid VP: 5.46E-005 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):  1553
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5006e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -10.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0823
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.1349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0259
 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):  0.00728 Pa (5.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000412 
       Octanol/air (Koa) model:  0.00605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8754 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  791.1
      Log Koc:  2.898 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.925E+008  hours   (1.636E+007 days)
    Half-Life from Model Lake : 4.282E+009  hours   (1.784E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.78e-005       2.57         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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