Found 1618 results

Search term: DATA_SOURCE in ('CMLD-BU')

ChemSpider 2D Image | 1,2,3,4-tetrahydro[1,5]naphthyridine | C8H10N2

1,2,3,4-tetrahydro[1,5]naphthyridine

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID5292736

More details:






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

1,2,3,4-tetrahydro[1,5]naphthyridine
1,2,3,4-Tetrahydro-1,5-naphthyridin [German] [ACD/IUPAC Name]
1,2,3,4-tetrahydro-1,5-naphthyridine [ACD/IUPAC Name]
1,2,3,4-Tétrahydro-1,5-naphtyridine [French] [ACD/IUPAC Name]
1,5-Naphthyridine, 1,2,3,4-tetrahydro- [ACD/Index Name]
13993-61-8 [RN]
MFCD08444439 [MDL number]
[13993-61-8] [RN]
1,2,3,4-tetrahydro-[1,5]naphthyridine
1,2,3,4-tetrahydro-1,5naphthyridine
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 265.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.3±3.0 kJ/mol
    Flash Point: 114.2±18.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 39.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.10
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 4.40
    ACD/KOC (pH 7.4): 98.37
    Polar Surface Area: 25 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 125.5±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) =  1.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  241.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  55.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0218  (Modified Grain method)
        Subcooled liquid VP: 0.0419 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):  6092
           log Kow used: 1.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.1429e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.53E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.318E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.36  (KowWin est)
      Log Kaw used:  -6.841  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.201
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3500
       Biowin2 (Non-Linear Model)     :   0.1342
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4787  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1302
       Biowin6 (MITI Non-Linear Model):   0.0890
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5512
     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):  5.59 Pa (0.0419 mm Hg)
      Log Koa (Koawin est  ): 8.201
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.37E-007 
           Octanol/air (Koa) model:  3.9E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.94E-005 
           Mackay model           :  4.3E-005 
           Octanol/air (Koa) model:  0.00311 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.1078 E-12 cm3/molecule-sec
          Half-Life =     0.463 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.554 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.12E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  230.7
          Log Koc:  2.363 
    
     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 = 0.348 (BCF = 2.227)
           log Kow used: 1.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.921E+005  hours   (8005 days)
        Half-Life from Model Lake : 2.096E+006  hours   (8.733E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       0.04            11.1         1000       
       Water     35.9            900          1000       
       Soil      64              1.8e+003     1000       
       Sediment  0.0847          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement