ChemSpider 2D Image | N-(3-Buten-1-yl)-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-amine | C13H14ClN3S

N-(3-Buten-1-yl)-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-amine

  • Molecular FormulaC13H14ClN3S
  • Average mass279.788 Da
  • Monoisotopic mass279.059692 Da
  • ChemSpider ID3826370

More details:






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

6H-1,3,4-Thiadiazin-2-amine, N-3-buten-1-yl-5-(4-chlorophenyl)- [ACD/Index Name]
BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE
N-(3-Buten-1-yl)-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-amine [ACD/IUPAC Name]
N-(3-Butén-1-yl)-5-(4-chlorophényl)-6H-1,3,4-thiadiazin-2-amine [French] [ACD/IUPAC Name]
N-(3-Buten-1-yl)-5-(4-chlorphenyl)-6H-1,3,4-thiadiazin-2-amin [German] [ACD/IUPAC Name]
(2Z)-N-(but-3-en-1-yl)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine
N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine
N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.6±30.7 °C
Index of Refraction: 1.628
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 21.85
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 49.15
ACD/KOC (pH 7.4): 373.50
Polar Surface Area: 62 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 222.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-007  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.4258
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.476E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4319
   Biowin2 (Non-Linear Model)     :   0.0483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0559
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2365
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 12.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  2.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4391 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 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): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.122E+005
      Log Koc:  5.050 

 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 = 3.427 (BCF = 2670)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+006  hours   (6.23E+004 days)
    Half-Life from Model Lake : 1.631E+007  hours   (6.796E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.00343         2.06         1000       
   Water     6.35            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.51e+003 hr




                    

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