ChemSpider 2D Image | Methyl N'-(2,2'-bithiophen-5-ylmethyl)-N-cyanocarbamimidothioate | C12H11N3S3

Methyl N'-(2,2'-bithiophen-5-ylmethyl)-N-cyanocarbamimidothioate

  • Molecular FormulaC12H11N3S3
  • Average mass293.431 Da
  • Monoisotopic mass293.011505 Da
  • ChemSpider ID2021628

More details:

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

Carbamimidothioic acid, N'-([2,2'-bithiophen]-5-ylmethyl)-N-cyano-, methyl ester [ACD/Index Name]
Methyl N'-(2,2'-bithiophen-5-ylmethyl)-N-cyanocarbamimidothioate [ACD/IUPAC Name]
Methyl-N'-(2,2'-bithiophen-5-ylmethyl)-N-cyancarbamimidothioat [German] [ACD/IUPAC Name]
N'-(2,2'-Bithiophén-5-ylméthyl)-N-cyanocarbamimidothioate de méthyle [French] [ACD/IUPAC Name]
N-cyano-N'-[5-(thien-2-yl)-then-2-yl]-S-methylisothiourea

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

Maybridge3_006646 [DBID]
ZINC04389911 [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: 425.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.1±31.5 °C
Index of Refraction: 1.699
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.32
ACD/KOC (pH 5.5): 2235.27
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.32
ACD/KOC (pH 7.4): 2235.27
Polar Surface Area: 130 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 217.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-009  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  3.583
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.166E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.2391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1750
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  0.968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4210 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.965E+004
      Log Koc:  4.472 

 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 = 2.522 (BCF = 332.4)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+007  hours   (4.455E+005 days)
    Half-Life from Model Lake : 1.166E+008  hours   (4.86E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00296         6.35         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.86            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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