ChemSpider 2D Image | 8-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine | C12H12N2OS

8-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine

  • Molecular FormulaC12H12N2OS
  • Average mass232.301 Da
  • Monoisotopic mass232.067032 Da
  • ChemSpider ID646059

More details:

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

340220-07-7 [RN]
8-Methoxy-4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-amin [German] [ACD/IUPAC Name]
8-Methoxy-4,5-dihydronaphtho[1,2-d][1,3]thiazol-2-amine [ACD/IUPAC Name]
8-Méthoxy-4,5-dihydronaphto[1,2-d][1,3]thiazol-2-amine [French] [ACD/IUPAC Name]
8-methoxy-4H,5H-naphtho[1,2-d][1,3]thiazol-2-amine
Naphtho[1,2-d]thiazol-2-amine, 4,5-dihydro-8-methoxy- [ACD/Index Name]
8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
8-Methoxy-4,5-dihydro-naphtho[1,2- d ]thiazol-2-yl
8-Methoxy-4,5-dihydro-naphtho[1,2- d ]thiazol-2-ylamine
8-methoxy-4,5-dihydronaphtho[1,2-d]thiazol-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/37146032 [DBID]
BAS 01969255 [DBID]
MFCD01470781 [DBID]
TimTec1_007124 [DBID]
ZINC00174522 [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: 440.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.0±25.4 °C
Index of Refraction: 1.675
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 73.37
ACD/KOC (pH 5.5): 737.71
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.87
ACD/KOC (pH 7.4): 793.07
Polar Surface Area: 76 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 175.1±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-006  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  91.64
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4064
 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):  0.00924 Pa (6.93E-005 mm Hg)
  Log Koa (Koawin est  ): 12.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  0.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4581 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 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): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5933
      Log Koc:  3.773 

 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 = 1.562 (BCF = 36.48)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.27E+007  hours   (1.779E+006 days)
    Half-Life from Model Lake : 4.658E+008  hours   (1.941E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.000163        1.05         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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