ChemSpider 2D Image | 5,5-Dimethyl-2-[(phenylcarbamoyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide | C17H19N3O3S

5,5-Dimethyl-2-[(phenylcarbamoyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID679351

More details:






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

5,5-Dimethyl-2-[(phenylcarbamoyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamid [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-[(phenylcarbamoyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide [ACD/IUPAC Name]
5,5-Diméthyl-2-[(phénylcarbamoyl)amino]-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxamide [French] [ACD/IUPAC Name]
5H-Thieno[2,3-c]pyran-3-carboxamide, 4,7-dihydro-5,5-dimethyl-2-[[(phenylamino)carbonyl]amino]- [ACD/Index Name]
1-(3-carbamoyl-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl)-3-phenylurea
2-[(anilinocarbonyl)amino]-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide
5,5-Dimethyl-2-(3-phenyl-ureido)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic
5,5-Dimethyl-2-(3-phenyl-ureido)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid amide
5,5-Dimethyl-2-(3-phenylureido)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
5,5-dimethyl-2-(phenylcarbamoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
More...

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

AE-848/15341058 [DBID]
BAS 07162099 [DBID]
BIM-0015971.P001 [DBID]
CBMicro_015908 [DBID]
ZINC00267465 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 410.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.9±28.7 °C
Index of Refraction: 1.674
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.36
ACD/KOC (pH 5.5): 1258.95
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.36
ACD/KOC (pH 7.4): 1258.89
Polar Surface Area: 122 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 254.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-012  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  38.11
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.041E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -16.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4447
   Biowin2 (Non-Linear Model)     :   0.1212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1080  (months      )
   Biowin4 (Primary Survey Model) :   3.3280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1892
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8705
 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):  7.83E-008 Pa (5.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  9.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9184 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  314.4
      Log Koc:  2.498 

 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 = 1.318 (BCF = 20.82)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.957E+015  hours   (1.649E+014 days)
    Half-Life from Model Lake : 4.317E+016  hours   (1.799E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       3.75e-009       1.21         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement