ChemSpider 2D Image | [({[1-(4-Carbamoylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino](diphenyl)acetic acid | C24H20N6O4S

[({[1-(4-Carbamoylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino](diphenyl)acetic acid

  • Molecular FormulaC24H20N6O4S
  • Average mass488.518 Da
  • Monoisotopic mass488.126678 Da
  • ChemSpider ID4098752

More details:

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

[({[1-(4-Carbamoylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino](diphenyl)acetic acid [ACD/IUPAC Name]
[({[1-(4-Carbamoylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetyl)amino](diphenyl)essigsäure [German] [ACD/IUPAC Name]
Acide [(2-{[1-(4-carbamoylphényl)-1H-tétrazol-5-yl]sulfanyl}acétyl)amino](diphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[2-[[1-[4-(aminocarbonyl)phenyl]-1H-tetrazol-5-yl]thio]acetyl]amino]-α-phenyl- [ACD/Index Name]
2-{2-[1-(4-carbamoylphenyl)(1,2,3,4-tetraazol-5-ylthio)]acetylamino}-2,2-diphenylacetic acid

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

A3484/0147793 [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: 1.710
Molar Refractivity: 132.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.11
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 178 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 339.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  799.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-020  (Modified Grain method)
    Subcooled liquid VP: 3.35E-016 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):  42.78
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2232.4 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 :   1.36E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.812E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -24.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0802
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2077  (months      )
   Biowin4 (Primary Survey Model) :   3.7957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0747
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3208
 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):  4.47E-014 Pa (3.35E-016 mm Hg)
  Log Koa (Koawin est  ): 25.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+007 
       Octanol/air (Koa) model:  1.46E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8080 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.37E+005
      Log Koc:  5.730 

 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: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.515E+022  hours   (3.965E+021 days)
    Half-Life from Model Lake : 1.038E+024  hours   (4.325E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.04e-009       9.95         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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