Found 218 results

Search term: MF = 'C_{20}H_{29}N_{5}O_{3}S_{2}'
ChemSpider 2D Image | N-(3-Methylbutyl)-2-({4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C20H29N5O3S2

N-(3-Methylbutyl)-2-({4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

  • Molecular FormulaC20H29N5O3S2
  • Average mass451.606 Da
  • Monoisotopic mass451.171173 Da
  • ChemSpider ID2478017

More details:

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

Acetamide, N-(3-methylbutyl)-2-[[4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(3-Methylbutyl)-2-({4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-2-({4-methyl-5-[4-(1-pyrrolidinylsulfonyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(3-Méthylbutyl)-2-({4-méthyl-5-[4-(1-pyrrolidinylsulfonyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(3-Methyl-butyl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide

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

ASN 06978406 [DBID]
MLS000123481 [DBID]
SMR000124027 [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: 1.651
Molar Refractivity: 122.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.76
ACD/KOC (pH 5.5): 1063.33
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.76
ACD/KOC (pH 7.4): 1063.34
Polar Surface Area: 131 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 334.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-015  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  4.164
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.550E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -15.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7427
   Biowin2 (Non-Linear Model)     :   0.3290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1470  (months      )
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2942
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9202
 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):  4.41E-010 Pa (3.31E-012 mm Hg)
  Log Koa (Koawin est  ): 18.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+003 
       Octanol/air (Koa) model:  2.58E+005 
   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 =  36.2523 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.541 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    :  1.366E+006
      Log Koc:  6.136 

 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 = 1.593 (BCF = 39.21)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.605E+013  hours   (2.335E+012 days)
    Half-Life from Model Lake : 6.114E+014  hours   (2.548E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       6.2e-005        7.08         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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