ChemSpider 2D Image | N-[(2Z)-3-[3-(Dimethylamino)propyl]-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]aniline | C21H25N3OS

N-[(2Z)-3-[3-(Dimethylamino)propyl]-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]aniline

  • Molecular FormulaC21H25N3OS
  • Average mass367.508 Da
  • Monoisotopic mass367.171844 Da
  • ChemSpider ID351155

  • Double-bond stereo - Double-bond stereo

More details:

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

3(2H)-Thiazolepropanamine, 4-(4-methoxyphenyl)-N,N-dimethyl-2-(phenylimino)-, (2Z)- [ACD/Index Name]
3-[(2Z)-4-(4-Methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-[(2Z)-4-(4-Methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-[(2Z)-4-(4-Méthoxyphényl)-2-(phénylimino)-1,3-thiazol-3(2H)-yl]-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
N-[(2Z)-3-[3-(Dimethylamino)propyl]-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]aniline
{3-[4-(4-methoxyphenyl)-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]propyl}dimethylamine
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene)-N-phenylamine
N-[3-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene]aniline

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

AIDS153632 [DBID]
AIDS-153632 [DBID]
CBDivE_012645 [DBID]
ChemDiv3_001104 [DBID]
NCI60_036476 [DBID]
NSC701665 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.1±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 18.35
Polar Surface Area: 53 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 329.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-007 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):  54.42
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.586E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -11.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6273
   Biowin2 (Non-Linear Model)     :   0.4048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0961  (months      )
   Biowin4 (Primary Survey Model) :   3.1115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0412
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9357
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 15.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3364 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.363E+005
      Log Koc:  5.971 

 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 = 1.967 (BCF = 92.69)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.857E+010  hours   (1.607E+009 days)
    Half-Life from Model Lake : 4.208E+011  hours   (1.753E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       1.01e-006       1.01         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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