ChemSpider 2D Image | N-Cyclopentyl-2-{[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide | C16H21N5O3S

N-Cyclopentyl-2-{[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide

  • Molecular FormulaC16H21N5O3S
  • Average mass363.435 Da
  • Monoisotopic mass363.136505 Da
  • ChemSpider ID994152

More details:

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

Acetamide, N-cyclopentyl-2-[[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]
N-Cyclopentyl-2-{[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-{[1-(3,4-dimethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-Cyclopentyl-2-{[1-(3,4-diméthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-Cyclopentyl-2-[1-(3,4-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide

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

ASN 04455651 [DBID]
ZINC00932343 [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: 1.668
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 129.10
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.24
ACD/KOC (pH 7.4): 129.10
Polar Surface Area: 116 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 257.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  467
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3818.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.943E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -17.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0485
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3142
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2358
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  9.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9014 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.566E+004
      Log Koc:  4.195 

 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 = 0.239 (BCF = 1.733)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+016  hours   (4.515E+014 days)
    Half-Life from Model Lake : 1.182E+017  hours   (4.926E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.15e-010       4.51         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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