ChemSpider 2D Image | N-(3-Carbamoyl-4,5-dimethyl-2-thienyl)-1,3-benzodioxole-5-carboxamide | C15H14N2O4S

N-(3-Carbamoyl-4,5-dimethyl-2-thienyl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC15H14N2O4S
  • Average mass318.348 Da
  • Monoisotopic mass318.067413 Da
  • ChemSpider ID586404

More details:






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

1,3-Benzodioxole-5-carboxamide, N-[3-(aminocarbonyl)-4,5-dimethyl-2-thienyl]- [ACD/Index Name]
N-(3-Carbamoyl-4,5-dimethyl-2-thienyl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-4,5-dimethyl-2-thienyl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(3-Carbamoyl-4,5-diméthyl-2-thiényl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
2-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-4,5-dimethylthiophene-3-carb oxamide
2-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-4,5-dimethylthiophene-3-carboxamide
Benzo[1,3]dioxole-5-carboxylic acid (3-carbamoyl-4,5-dimethyl-thiophen-2-yl)-amide
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD01243548
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11367317 [DBID]
BIM-0023722.P001 [DBID]
CBMicro_023885 [DBID]
CDS1_004301 [DBID]
DivK1c_005341 [DBID]
MixCom6_000909 [DBID]
ZINC00035582 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 392.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.3±27.9 °C
Index of Refraction: 1.688
Molar Refractivity: 84.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.69
ACD/KOC (pH 5.5): 345.47
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.69
ACD/KOC (pH 7.4): 345.47
Polar Surface Area: 119 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 220.2±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-012  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  2651
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.562E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -12.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4309
   Biowin2 (Non-Linear Model)     :   0.1378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2202  (months      )
   Biowin4 (Primary Survey Model) :   3.6428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8983
 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):  1.02E-007 Pa (7.65E-010 mm Hg)
  Log Koa (Koawin est  ): 12.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.8188 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.909 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.488E+010  hours   (2.704E+009 days)
    Half-Life from Model Lake : 7.078E+011  hours   (2.949E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000332        0.59         1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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