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Search term: Nc1nc(NCC=C)sc1C(=O)c1ccccc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | [2-(Allylamino)-4-amino-1,3-thiazol-5-yl](phenyl)methanone | C13H13N3OS

[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](phenyl)methanone

  • Molecular FormulaC13H13N3OS
  • Average mass259.327 Da
  • Monoisotopic mass259.077942 Da
  • ChemSpider ID1292404

More details:

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

[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](phenyl)methanon [German] [ACD/IUPAC Name]
[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](phenyl)methanone [ACD/IUPAC Name]
[2-(Allylamino)-4-amino-1,3-thiazol-5-yl](phényl)méthanone [French] [ACD/IUPAC Name]
[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
Methanone, [4-amino-2-(2-propen-1-ylamino)-5-thiazolyl]phenyl- [ACD/Index Name]
(2-(ALLYLAMINO)-4-AMINO-1,3-THIAZOL-5-YL)(PHENYL)METHANONE
(2-Allylamino-4-amino-thiazol-5-yl)-phenyl-methanone
[4-amino-2-(2-propen-1-ylamino)-5-thiazolyl]phenylmethanone
[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-phenylmethanone
13807-12-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1378/0061725 [DBID]
EU-0084794 [DBID]
ZINC01817699 [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: 470.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±31.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.71
    ACD/KOC (pH 5.5): 569.42
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.91
    ACD/KOC (pH 7.4): 571.70
    Polar Surface Area: 96 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 200.1±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 3.73E-006 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):  167.6
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3273.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -13.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2915
   Biowin2 (Non-Linear Model)     :   0.0414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2395  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1479
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5650
 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):  0.000497 Pa (3.73E-006 mm Hg)
  Log Koa (Koawin est  ): 16.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00603 
       Octanol/air (Koa) model:  3.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1637 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.363 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1291
      Log Koc:  3.111 

 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 = 0.351 (BCF = 2.245)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+012  hours   (7.904E+010 days)
    Half-Life from Model Lake :  2.07E+013  hours   (8.623E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       5.32e-009       5.2          1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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