ChemSpider 2D Image | MFCD01848814 | C18H19N5OS

MFCD01848814

  • Molecular FormulaC18H19N5OS
  • Average mass353.441 Da
  • Monoisotopic mass353.131042 Da
  • ChemSpider ID855514

More details:

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

Acetamide, N-(1-methylethyl)-N-phenyl-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
MFCD01848814
N-ISOPROPYL-N-PHENYL-2-((1-PHENYL-1H-TETRAAZOL-5-YL)THIO)ACETAMIDE
N-isopropyl-N-phenyl-2-[(1-phenyl-1H-tetraazol-5-yl)thio]acetamide
N-Isopropyl-N-phenyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-Isopropyl-N-phenyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-Isopropyl-N-phényl-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(methylethyl)-N-phenyl-2-(1-phenyl(1,2,3,4-tetraazol-5-ylthio))acetamide
N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanyl-N-propan-2-ylacetamide
N-phenyl-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(propan-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00636623 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.1±30.7 °C
Index of Refraction: 1.651
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.85
ACD/KOC (pH 5.5): 1255.84
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.85
ACD/KOC (pH 7.4): 1255.86
Polar Surface Area: 89 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 282.5±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  60.76
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  325.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -14.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0456
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1310
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5487
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  6.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2010 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.394E+005
      Log Koc:  5.379 

 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 = 1.092 (BCF = 12.36)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.616E+012  hours   (2.34E+011 days)
    Half-Life from Model Lake : 6.126E+013  hours   (2.553E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       1.32e-007       8.5          1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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