ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N~3~-(5-nitro-2-pyridinyl)-beta-alaninamide | C12H16N4O5S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N3-(5-nitro-2-pyridinyl)-β-alaninamide

  • Molecular FormulaC12H16N4O5S
  • Average mass328.344 Da
  • Monoisotopic mass328.084137 Da
  • ChemSpider ID21366696

More details:

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

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N3-(5-nitro-2-pyridinyl)-β-alaninamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N3-(5-nitro-2-pyridinyl)-β-alaninamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N3-(5-nitro-2-pyridinyl)-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 3-[(5-nitro-2-pyridinyl)amino]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
951971-77-0 [RN]
AGN-PC-01KTJL
AKOS005556082
MCULE-2367338566
MolPort-005-924-740
MolPort-006-816-547
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 726.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.1±3.0 kJ/mol
    Flash Point: 393.4±32.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 77.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.76
    ACD/LogD (pH 5.5): -0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.24
    ACD/LogD (pH 7.4): -0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.28
    Polar Surface Area: 142 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 223.2±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-011  (Modified Grain method)
    Subcooled liquid VP: 4.21E-009 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):  1644
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.411E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -19.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1080
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9007  (months      )
   Biowin4 (Primary Survey Model) :   3.3439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3217
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1375
 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):  5.61E-007 Pa (4.21E-009 mm Hg)
  Log Koa (Koawin est  ): 18.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34 
       Octanol/air (Koa) model:  1.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3251 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464
      Log Koc:  2.667 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+018  hours   (7.028E+016 days)
    Half-Life from Model Lake :  1.84E+019  hours   (7.667E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.33e-012       4.19         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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