ChemSpider 2D Image | (2E)-2-{[5-(4-Morpholinyl)-2-thienyl]methylene}-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide | C15H22N4O2S2

(2E)-2-{[5-(4-Morpholinyl)-2-thienyl]methylene}-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide

  • Molecular FormulaC15H22N4O2S2
  • Average mass354.491 Da
  • Monoisotopic mass354.118408 Da
  • ChemSpider ID10922683

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{[5-(4-Morpholinyl)-2-thienyl]methylen}-N-(tetrahydro-2-furanylmethyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-{[5-(4-Morpholinyl)-2-thienyl]methylene}-N-(tetrahydro-2-furanylmethyl)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-{[5-(4-Morpholinyl)-2-thiényl]méthylène}-N-(tétrahydro-2-furanylméthyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[5-(4-morpholinyl)-2-thienyl]methylene]-N-[(tetrahydro-2-furanyl)methyl]-, (2E)- [ACD/Index Name]
3-[(E)-{[5-(MORPHOLIN-4-YL)THIOPHEN-2-YL]METHYLIDENE}AMINO]-1-(OXOLAN-2-YLMETHYL)THIOUREA
3-[(E)-{[5-(MORPHOLIN-4-YL)THIOPHEN-2-YL]METHYLIDENE}AMINO]-1-[(OXOLAN-2-YL)METHYL]THIOUREA

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

Density: 1.4±0.1 g/cm3
Boiling Point: 543.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.06
ACD/KOC (pH 5.5): 168.54
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.08
ACD/KOC (pH 7.4): 168.75
Polar Surface Area: 118 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 249.7±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  36.32
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5248.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1110
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0894  (months      )
   Biowin4 (Primary Survey Model) :   3.2342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0911
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2536
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 15.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.8641 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.791 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.2
      Log Koc:  1.859 

 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 = 1.288 (BCF = 19.4)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+011  hours   (6.815E+009 days)
    Half-Life from Model Lake : 1.784E+012  hours   (7.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       4.18e-007       0.593        1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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