ChemSpider 2D Image | 5-Chloro-N-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-2-thiophenecarboxamide | C13H14ClN3O3S

5-Chloro-N-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-2-thiophenecarboxamide

  • Molecular FormulaC13H14ClN3O3S
  • Average mass327.787 Da
  • Monoisotopic mass327.044434 Da
  • ChemSpider ID7742141

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)- [ACD/Index Name]
5-Chlor-N-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-(2,4-dioxo-1,3-diazaspiro[4.5]déc-3-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]

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

ZINC08338343 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.91
ACD/KOC (pH 5.5): 285.09
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 14.71
ACD/KOC (pH 7.4): 221.87
Polar Surface Area: 107 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 214.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 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):  78.79
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2251
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0561  (months      )
   Biowin4 (Primary Survey Model) :   3.0560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6913
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8112 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  779.4
      Log Koc:  2.892 

 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 = 1.129 (BCF = 13.47)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.442E+011  hours   (1.434E+010 days)
    Half-Life from Model Lake : 3.754E+012  hours   (1.564E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000252        9.57         1000       
   Water     16.3            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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