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Search term: MF = 'C_{12}H_{14}N_{4}O_{3}S'

ChemSpider 2D Image | 2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-thienylmethyl)acetamide | C12H14N4O3S

2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-thienylmethyl)acetamide

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID654970

More details:






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

1H-Pyrazole-1-acetamide, 3,5-dimethyl-4-nitro-N-(2-thienylmethyl)- [ACD/Index Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-thienylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-thienylmethyl)acetamide [ACD/IUPAC Name]
2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)-N-(2-thiénylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-thiophen-2-ylmethyl-acetamide
2-(3,5-dimethyl-4-nitropyrazolyl)-N-(2-thienylmethyl)acetamide
353464-11-6 [RN]

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

ZINC00196125 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 535.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.6±30.1 °C
Index of Refraction: 1.674
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.19
ACD/KOC (pH 5.5): 255.41
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.19
ACD/KOC (pH 7.4): 255.41
Polar Surface Area: 121 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 204.4±7.0 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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-010  (Modified Grain method)
    Subcooled liquid VP: 7.61E-008 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):  80.67
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2062.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.623E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -12.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.5414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1752  (months      )
   Biowin4 (Primary Survey Model) :   3.3831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1232
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9570
 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):  1.01E-005 Pa (7.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9825 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1365
      Log Koc:  3.135 

 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 = 0.946 (BCF = 8.828)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+011  hours   (7.555E+009 days)
    Half-Life from Model Lake : 1.978E+012  hours   (8.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       6.22e-007       3.67         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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