ChemSpider 2D Image | N-(Isopropylcarbamothioyl)-2-thiophenecarboxamide | C9H12N2OS2

N-(Isopropylcarbamothioyl)-2-thiophenecarboxamide

  • Molecular FormulaC9H12N2OS2
  • Average mass228.334 Da
  • Monoisotopic mass228.039108 Da
  • ChemSpider ID844294

More details:

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

2-Thiophenecarboxamide, N-[[(1-methylethyl)amino]thioxomethyl]- [ACD/Index Name]
N-(Isopropylcarbamothioyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(Isopropylcarbamothioyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(Isopropylcarbamothioyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(Isopropylcarbamothioyl)thiophene-2-carboxamide
1-Isopropyl-3-(thiophene-2-carbonyl)-thiourea
3-(PROPAN-2-YL)-1-(THIOPHENE-2-CARBONYL)THIOUREA
3-ISOPROPYL-1-(THIOPHENE-2-CARBONYL)THIOUREA
712318-94-0 [RN]
AC1LJH6Q
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42581093 [DBID]
ZINC00615365 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.18
    ACD/KOC (pH 5.5): 156.46
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 5.96
    ACD/KOC (pH 7.4): 114.03
    Polar Surface Area: 101 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 183.0±3.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-007  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  276
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0591
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9292  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2609
   Biowin6 (MITI Non-Linear Model):   0.1198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9110
 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):  0.00108 Pa (8.11E-006 mm Hg)
  Log Koa (Koawin est  ): 10.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00277 
       Octanol/air (Koa) model:  0.00708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0911 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5640 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.62
      Log Koc:  1.704 

 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 = 1.150 (BCF = 14.12)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.154E+006  hours   (1.731E+005 days)
    Half-Life from Model Lake : 4.531E+007  hours   (1.888E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.002           2.69         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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