ChemSpider 2D Image | N-(Cyclohexylcarbamothioyl)-2-thiophenecarboxamide | C12H16N2OS2

N-(Cyclohexylcarbamothioyl)-2-thiophenecarboxamide

  • Molecular FormulaC12H16N2OS2
  • Average mass268.398 Da
  • Monoisotopic mass268.070404 Da
  • ChemSpider ID800656

More details:

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

2-Thiophenecarboxamide, N-[(cyclohexylamino)thioxomethyl]- [ACD/Index Name]
N-(Cyclohexylcarbamothioyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(Cyclohexylcarbamothioyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(Cyclohexylcarbamothioyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
1-Cyclohexyl-3-(thiophene-2-carbonyl)-thiourea
1-CYCLOHEXYL-3-(THIOPHENE-2-CARBONYL)THIOUREA
N-(cyclohexylcarbamothioyl)thiophene-2-carboxamide
N-[(cyclohexylamino)carbonothioyl]-2-thiophenecarboxamide

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

ZINC00503237 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.22
ACD/KOC (pH 5.5): 471.67
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 27.83
ACD/KOC (pH 7.4): 343.41
Polar Surface Area: 101 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 211.1±5.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  11.41
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.466E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0401
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8714  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3027
   Biowin6 (MITI Non-Linear Model):   0.1154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1466
 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):  7.6E-005 Pa (5.7E-007 mm Hg)
  Log Koa (Koawin est  ): 11.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5484 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.64
      Log Koc:  1.890 

 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 = 2.198 (BCF = 157.6)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.36E+006  hours   (1.817E+005 days)
    Half-Life from Model Lake : 4.756E+007  hours   (1.982E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.00453         2.3          1000       
   Water     11.5            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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