ChemSpider 2D Image | 4,5-Dihydronaphtho[1,2-d]thiazol-2-amine | C11H10N2S

4,5-Dihydronaphtho[1,2-d]thiazol-2-amine

  • Molecular FormulaC11H10N2S
  • Average mass202.275 Da
  • Monoisotopic mass202.056473 Da
  • ChemSpider ID610277

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

34176-49-3 [RN]
4,5-Dihydronaphtho[1,2-d][1,3]thiazol-2-amin [German] [ACD/IUPAC Name]
4,5-Dihydronaphtho[1,2-d][1,3]thiazol-2-amine [ACD/IUPAC Name]
4,5-Dihydronaphtho[1,2-d]thiazol-2-amine
4,5-DIHYDRO-NAPHTHO[1,2-D]THIAZOL-2-YLAMINE
4,5-Dihydronaphto[1,2-d][1,3]thiazol-2-amine [French] [ACD/IUPAC Name]
4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine
Naphtho[1,2-d]thiazol-2-amine, 4,5-dihydro- [ACD/Index Name]
[34176-49-3] [RN]
2-Amino-4,5-dihydronaphtho[1,2-d]thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02232183 [DBID]
Maybridge1_003837 [DBID]
ZINC00079899 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 409.4±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.4±20.1 °C
    Index of Refraction: 1.711
    Molar Refractivity: 59.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 118.86
    ACD/KOC (pH 5.5): 1026.71
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 134.50
    ACD/KOC (pH 7.4): 1161.83
    Polar Surface Area: 67 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 151.1±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000255 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):  154.8
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  473.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.402E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -7.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.6712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2126
 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):  0.034 Pa (0.000255 mm Hg)
  Log Koa (Koawin est  ): 10.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-005 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00318 
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5528 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00509 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8336
      Log Koc:  3.921 

 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 = 1.500 (BCF = 31.6)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+006  hours   (9.801E+004 days)
    Half-Life from Model Lake : 2.566E+007  hours   (1.069E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00263         1.15         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.231           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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