ChemSpider 2D Image | 1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](phenyl)amino}-N-(2,6-dimethylphenyl)cyclohexanecarboxamide | C24H29N7O2

1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](phenyl)amino}-N-(2,6-dimethylphenyl)cyclohexanecarboxamide

  • Molecular FormulaC24H29N7O2
  • Average mass447.533 Da
  • Monoisotopic mass447.238281 Da
  • ChemSpider ID1076402

More details:

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

1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](phenyl)amino}-N-(2,6-dimethylphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
1-{[(5-Amino-1H-tetrazol-1-yl)acetyl](phenyl)amino}-N-(2,6-dimethylphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-{[2-(5-Amino-1H-tétrazol-1-yl)acétyl](phényl)amino}-N-(2,6-diméthylphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1H-Tetrazole-1-acetamide, 5-amino-N-[1-[[(2,6-dimethylphenyl)amino]carbonyl]cyclohexyl]-N-phenyl- [ACD/Index Name]
2-(5-amino(1,2,3,4-tetraazolyl))-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-phenylacetamide

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

A2702/0114935 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.92
ACD/KOC (pH 5.5): 367.46
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.92
ACD/KOC (pH 7.4): 367.55
Polar Surface Area: 119 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 339.9±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-016  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  45.52
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.537E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7745
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6270  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1594
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7746
 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):  6.33E-011 Pa (4.75E-013 mm Hg)
  Log Koa (Koawin est  ): 16.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E+004 
       Octanol/air (Koa) model:  7.98E+003 
   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 =  50.7684 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.528 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    :  7.363E+005
      Log Koc:  5.867 

 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 = 0.680 (BCF = 4.786)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+013  hours   (1.112E+012 days)
    Half-Life from Model Lake : 2.912E+014  hours   (1.213E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00104         5.06         1000       
   Water     29.4            4.32e+003    1000       
   Soil      70.6            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.51e+003 hr

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