ChemSpider 2D Image | 2-({4-[3-(Dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-nitrophenyl)acetamide | C20H23N7O3S

2-({4-[3-(Dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-nitrophenyl)acetamide

  • Molecular FormulaC20H23N7O3S
  • Average mass441.507 Da
  • Monoisotopic mass441.158295 Da
  • ChemSpider ID2419173

More details:

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

2-({4-[3-(Dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-({4-[3-(Dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-nitrophenyl)acetamide [ACD/IUPAC Name]
2-({4-[3-(Diméthylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-[3-(dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(4-nitrophenyl)- [ACD/Index Name]

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

ASN 02562615 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 121.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.56
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.74
Polar Surface Area: 147 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 324.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.88E-012 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):  5.084
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -20.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0826
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5164
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1983
 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):  3.84E-010 Pa (2.88E-012 mm Hg)
  Log Koa (Koawin est  ): 23.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E+003 
       Octanol/air (Koa) model:  6.73E+010 
   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 =  89.5340 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 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    :  9.383E+005
      Log Koc:  5.972 

 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 = 1.221 (BCF = 16.63)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.457E+019  hours   (1.857E+018 days)
    Half-Life from Model Lake : 4.863E+020  hours   (2.026E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       5.12e-011       2.87         1000       
   Water     12.4            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 4.67e+003 hr

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