ChemSpider 2D Image | MFCD04021409 | C20H25N5O2S

MFCD04021409

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID1485018

More details:

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

573950-80-8 [RN]
Acetamide, N-[4-(diethylamino)phenyl]-2-[[4-ethyl-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD04021409
N-[4-(Diethylamino)phenyl]-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-2-{[4-éthyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-(DIETHYLAMINO)PH)-2-((4-ET-5-(2-FURYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETAMIDE
N-(4-(Diethylamino)phenyl)-2-((4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
N-[4-(diethylamino)phenyl]-2-(4-ethyl-5-(2-furyl)(1,2,4-triazol-3-ylthio))acetamide
N-[4-(diethylamino)phenyl]-2-{[4-ethyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

ZINC02323006 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 5.43
ACD/KOC (pH 5.5): 37.98
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 160.18
ACD/KOC (pH 7.4): 1120.62
Polar Surface Area: 101 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 320.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  1.231
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.810E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -14.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5622
   Biowin2 (Non-Linear Model)     :   0.1001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0073  (months      )
   Biowin4 (Primary Survey Model) :   3.1888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1782
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6094
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  2.52E+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 = 171.3959 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.116E+006
      Log Koc:  6.048 

 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 = 2.364 (BCF = 231.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.155E+012  hours   (2.148E+011 days)
    Half-Life from Model Lake : 5.624E+013  hours   (2.343E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       8.28e-006       1.5          1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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