ChemSpider 2D Image | 4-[5-({2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl}sulfanyl)-1H-tetrazol-1-yl]benzoic acid | C14H17N5O3S

4-[5-({2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl}sulfanyl)-1H-tetrazol-1-yl]benzoic acid

  • Molecular FormulaC14H17N5O3S
  • Average mass335.382 Da
  • Monoisotopic mass335.105194 Da
  • ChemSpider ID610512

More details:

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

4-[5-({2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl}sulfanyl)-1H-tetrazol-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[5-({2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl}sulfanyl)-1H-tetrazol-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[5-({2-[(2-méthyl-2-propanyl)amino]-2-oxoéthyl}sulfanyl)-1H-tétrazol-1-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-[[2-[(1,1-dimethylethyl)amino]-2-oxoethyl]thio]-1H-tetrazol-1-yl]- [ACD/Index Name]
4-(5-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
4-(5-{[2-(tert-butylamino)-2-oxoethyl]thio}-1H-tetrazol-1-yl)benzoic acid
4-(5-{[N-(tert-butyl)carbamoyl]methylthio}-1,2,3,4-tetraazolyl)benzoic acid
4-[5-(tert-Butylcarbamoyl-methylsulfanyl)-tetrazol-1-yl]-benzoic acid
4-[5-[2-(TERT-BUTYLAMINO)-2-OXOETHYL]SULFANYLTETRAZOL-1-YL]BENZOIC ACID

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

A2081/0087527 [DBID]
BAS 03818775 [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: 1.660
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 239.7±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  982.4
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -19.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7910
   Biowin2 (Non-Linear Model)     :   0.8371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3691
   Biowin6 (MITI Non-Linear Model):   0.0788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3949
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 20.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  6.46E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8847 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4550
      Log Koc:  3.658 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+018  hours   (4.38E+016 days)
    Half-Life from Model Lake : 1.147E+019  hours   (4.778E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.67e-011       18.5         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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