ChemSpider 2D Image | (4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-(3-methoxy-phenyl)-amine | C12H16N2OS

(4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-(3-methoxy-phenyl)-amine

  • Molecular FormulaC12H16N2OS
  • Average mass236.333 Da
  • Monoisotopic mass236.098328 Da
  • ChemSpider ID1752844

More details:

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

(4,4-Dimethyl-4,5-dihydro-thiazol-2-yl)-(3-methoxy-phenyl)-amine
2-Thiazolamine, 4,5-dihydro-N-(3-methoxyphenyl)-4,4-dimethyl- [ACD/Index Name]
N-(3-Methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-4,4-diméthyl-4,5-dihydro-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
(4,4-dimethyl(1,3-thiazolin-2-yl))(3-methoxyphenyl)amine
380437-05-8 [RN]
MFCD03476344 [MDL number]

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

Enamine_002973 [DBID]
ZINC03228256 [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: 343.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.3±28.4 °C
Index of Refraction: 1.589
Molar Refractivity: 68.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 2.50
ACD/KOC (pH 5.5): 29.91
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 34.59
ACD/KOC (pH 7.4): 413.37
Polar Surface Area: 59 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 202.0±7.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000237 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):  13.62
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.164E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3493
   Biowin2 (Non-Linear Model)     :   0.1507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1680
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3384
 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):  0.0316 Pa (0.000237 mm Hg)
  Log Koa (Koawin est  ): 12.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-005 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00342 
       Mackay model           :  0.00754 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5991 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1300
      Log Koc:  3.114 

 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 = 2.289 (BCF = 194.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.667E+006  hours   (2.778E+005 days)
    Half-Life from Model Lake : 7.273E+007  hours   (3.031E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000968        1.23         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2               8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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