ChemSpider 2D Image | 1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](3-chlorophenyl)amino}-N-(4-methoxyphenyl)cyclohexanecarboxamide | C23H26ClN7O3

1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](3-chlorophenyl)amino}-N-(4-methoxyphenyl)cyclohexanecarboxamide

  • Molecular FormulaC23H26ClN7O3
  • Average mass483.951 Da
  • Monoisotopic mass483.178558 Da
  • ChemSpider ID897547

More details:

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

1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](3-chlorophenyl)amino}-N-(4-methoxyphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](3-chlorphenyl)amino}-N-(4-methoxyphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
1-{[2-(5-Amino-1H-tétrazol-1-yl)acétyl](3-chlorophényl)amino}-N-(4-méthoxyphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1H-Tetrazole-1-acetamide, 5-amino-N-(3-chlorophenyl)-N-[1-[[(4-methoxyphenyl)amino]carbonyl]cyclohexyl]- [ACD/Index Name]
1-[[2-(5-Amino-tetrazol-1-yl)-acetyl]-(3-chloro-phenyl)-amino]-cyclohexanecarboxylic acid (4-methoxy-phenyl)-amide
2-(5-amino(1,2,3,4-tetraazolyl))-N-(3-chlorophenyl)-N-{[N-(4-methoxyphenyl)carbamoyl]cyclohexyl}acetamide

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

A2844/0120024 [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: 1.679
Molar Refractivity: 128.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.11
ACD/KOC (pH 5.5): 514.82
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.12
ACD/KOC (pH 7.4): 514.88
Polar Surface Area: 128 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 340.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-016  (Modified Grain method)
    Subcooled liquid VP: 1.46E-013 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):  6.061
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -16.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4693
   Biowin2 (Non-Linear Model)     :   0.1326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1489
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5531
 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):  1.95E-011 Pa (1.46E-013 mm Hg)
  Log Koa (Koawin est  ): 18.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+005 
       Octanol/air (Koa) model:  1.28E+006 
   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 =  40.2345 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.190 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    :  3.105E+005
      Log Koc:  5.492 

 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 = 1.261 (BCF = 18.24)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.713E+014  hours   (3.214E+013 days)
    Half-Life from Model Lake : 8.414E+015  hours   (3.506E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       6.72e-005       6.38         1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr

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