ChemSpider 2D Image | MFCD02080917 | C18H26N4O2

MFCD02080917

  • Molecular FormulaC18H26N4O2
  • Average mass330.425 Da
  • Monoisotopic mass330.205566 Da
  • ChemSpider ID609033

More details:

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

2-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)-N-(4H-1,2,4-TRIAZOL-3-YL)ACETAMIDE
2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-N-(4H-1,2,4-triazol-3-yl)acetamide
Acetamide, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-N-1H-1,2,4-triazol-5-yl- [ACD/Index Name]
MFCD02080917
N-(1H-1,2,4-Triazol-5-yl)-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(1H-1,2,4-Triazol-5-yl)-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(1H-1,2,4-Triazol-5-yl)-2-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-(4H-1,2,4-triazol-3-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
N-(4H-1,2,4-triazol-3-yl)-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetamide

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

ZINC00076946 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.567
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 593.61
ACD/KOC (pH 5.5): 3363.54
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 592.79
ACD/KOC (pH 7.4): 3358.89
Polar Surface Area: 80 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 288.4±3.0 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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-011  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  0.3981
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.682E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -10.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5644
   Biowin2 (Non-Linear Model)     :   0.4526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   3.3467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0453
 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):  1.31E-006 Pa (9.85E-009 mm Hg)
  Log Koa (Koawin est  ): 15.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9569 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+004
      Log Koc:  4.324 

 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 = 3.186 (BCF = 1533)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+009  hours   (1.031E+008 days)
    Half-Life from Model Lake :   2.7E+010  hours   (1.125E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000217        7.79         1000       
   Water     5.96            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

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