ChemSpider 2D Image | 2-{[1-(3-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-isopropylacetamide | C12H14ClN5OS

2-{[1-(3-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-isopropylacetamide

  • Molecular FormulaC12H14ClN5OS
  • Average mass311.790 Da
  • Monoisotopic mass311.060760 Da
  • ChemSpider ID4991720

More details:

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

2-{[1-(3-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-isopropylacetamide [ACD/IUPAC Name]
2-{[1-(3-Chlorophényl)-1H-tétrazol-5-yl]sulfanyl}-N-isopropylacétamide [French] [ACD/IUPAC Name]
2-{[1-(3-Chlorphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-isopropylacetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[1-(3-chlorophenyl)-1H-tetrazol-5-yl]thio]-N-(1-methylethyl)- [ACD/Index Name]
2-[1-(3-Chloro-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-isopropyl-acetamide
2-{[1-(3-chlorophenyl)-1H-tetrazol-5-yl]thio}-N-isopropylacetamide

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

ASN 11848059 [DBID]
ZINC05016278 [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: 1.675
Molar Refractivity: 81.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.48
ACD/KOC (pH 5.5): 333.26
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.48
ACD/KOC (pH 7.4): 333.26
Polar Surface Area: 98 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 217.8±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-010  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  737.9
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -14.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.3224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2493  (months      )
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0502
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8148
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 16.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  4.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2800 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.895E+004
      Log Koc:  4.770 

 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 = 0.339 (BCF = 2.181)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.666E+013  hours   (1.528E+012 days)
    Half-Life from Model Lake : 3.999E+014  hours   (1.666E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.96e-009       11.5         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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