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Search term: MF = 'C_{16}H_{13}N_{3}S'
ChemSpider 2D Image | 2-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}-1,3-benzothiazole | C16H13N3S

2-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}-1,3-benzothiazole

  • Molecular FormulaC16H13N3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5280589

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-yliden]hydrazino}-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}-1,3-benzothiazole [ACD/IUPAC Name]
2-{(2E)-2-[(2E)-3-Phényl-2-propén-1-ylidène]hydrazino}-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-Propenal, 3-phenyl-, 2-(2-benzothiazolyl)hydrazone, (1E,2E)- [ACD/Index Name]
2-PROPENAL, 3-PHENYL-, 2-BENZOTHIAZOLYLHYDRAZONE
3795-13-9 [RN]
3-phenylacrylaldehyde 1,3-benzothiazol-2-ylhydrazone
JUFTZTOABUZIDE-YIERNNEGSA-N
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1,3-benzothiazol-2-amine

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

AK-968/11180005 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  4.675
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -9.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7426
   Biowin2 (Non-Linear Model)     :   0.6986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1175
 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):  0.000209 Pa (1.57E-006 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.341 
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3165 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 220.9165 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.868E+005
      Log Koc:  5.896 

 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 = 2.491 (BCF = 309.4)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+007  hours   (1.96E+006 days)
    Half-Life from Model Lake : 5.132E+008  hours   (2.139E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000245        0.927        1000       
   Water     10.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.53            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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