ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-1,3-thiazol-2-amine | C12H14N2O2S

N-(3,4-Dimethoxybenzyl)-1,3-thiazol-2-amine

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID514817

More details:

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

1515147-36-0 [RN]
2-Thiazolamine, N-[(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-amine
(3,4-Dimethoxy-benzyl)-thiazol-2-yl-amine
[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-2-ylamine
13160-05-9 [RN]
AC1LC0J1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02918870 [DBID]
MFCD01417273 [DBID]
ZINC00211057 [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: 394.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.5±30.7 °C
Index of Refraction: 1.618
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.78
ACD/KOC (pH 5.5): 560.62
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.96
ACD/KOC (pH 7.4): 596.33
Polar Surface Area: 72 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 200.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-006  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  199.7
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.857E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.8853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1864
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2707
 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):  0.00892 Pa (6.69E-005 mm Hg)
  Log Koa (Koawin est  ): 12.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  1.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1951 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733.3
      Log Koc:  2.865 

 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 = 1.168 (BCF = 14.73)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+009  hours   (4.595E+007 days)
    Half-Life from Model Lake : 1.203E+010  hours   (5.013E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       7.17e-006       2.94         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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