ChemSpider 2D Image | N-{5-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl}-2H-tetrazole-5-carboxamide | C23H26ClN5O5

N-{5-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl}-2H-tetrazole-5-carboxamide

  • Molecular FormulaC23H26ClN5O5
  • Average mass487.936 Da
  • Monoisotopic mass487.162262 Da
  • ChemSpider ID2340004

More details:

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

111130-13-3 [RN]
2H-Tetrazole-5-carboxamide, N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl]- [ACD/Index Name]
N-(3-(3-(4-Acetyl-3-hydroxy-2-n-propylphenoxy)propoxy)-4-chloro-6-methylphenyl)-1H-tetrazole-5-carboxamide
N-{5-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chlor-2-methylphenyl}-2H-tetrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-{5-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl}-2H-tetrazole-5-carboxamide [ACD/IUPAC Name]
N-{5-[3-(4-Acétyl-3-hydroxy-2-propylphénoxy)propoxy]-4-chloro-2-méthylphényl}-2H-tétrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Tetrazole-5-carboxylic acid {5-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-propoxy]-4-chloro-2-methyl-phenyl}-amide(CGP-35949)
1H-Tetrazole-5-carboxylic acid {5-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-propoxy]-4-chloro-2-methyl-phenyl}-amide(GCP 35-949B)
N-[5-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-chloro-2-methylphenyl]-2H-tetrazole-5-carboxamide

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

CGP-35949 [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: 1.628
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 28.60
ACD/KOC (pH 5.5): 103.94
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 28.26
ACD/KOC (pH 7.4): 102.68
Polar Surface Area: 139 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 359.2±3.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-018  (Modified Grain method)
    Subcooled liquid VP: 2.25E-015 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):  0.8295
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.675E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -18.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0197
 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):  3E-013 Pa (2.25E-015 mm Hg)
  Log Koa (Koawin est  ): 22.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+007 
       Octanol/air (Koa) model:  4.11E+009 
   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 = 218.8199 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.105E+004
      Log Koc:  4.786 

 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 = 1.700 (BCF = 50.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.457E+016  hours   (2.274E+015 days)
    Half-Life from Model Lake : 5.953E+017  hours   (2.48E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       3.82e-005       1.17         1000       
   Water     3.86            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.86            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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