ChemSpider 2D Image | N-Cyclopentyl-2-[{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}(2-methyl-2-propanyl)amino]butanamide | C21H32N6O3

N-Cyclopentyl-2-[{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}(2-methyl-2-propanyl)amino]butanamide

  • Molecular FormulaC21H32N6O3
  • Average mass416.517 Da
  • Monoisotopic mass416.253601 Da
  • ChemSpider ID559743

More details:

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

2H-Tetrazole-2-acetamide, N-[1-[(cyclopentylamino)carbonyl]propyl]-N-(1,1-dimethylethyl)-5-(5-methyl-2-furanyl)- [ACD/Index Name]
N-Cyclopentyl-2-[{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}(2-methyl-2-propanyl)amino]butanamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-[{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}(2-methyl-2-propanyl)amino]butanamide [ACD/IUPAC Name]
N-Cyclopentyl-2-[{2-[5-(5-méthyl-2-furyl)-2H-tétrazol-2-yl]acétyl}(2-méthyl-2-propanyl)amino]butanamide [French] [ACD/IUPAC Name]
2-(tert-Butyl-{2-[5-(5-methyl-furan-2-yl)-tetrazol-2-yl]-acetyl}-amino)-N-cyclopentyl-butyramide

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

ASN 03877458 [DBID]
MLS000073291 [DBID]
SMR000002708 [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: 1.617
Molar Refractivity: 114.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.50
ACD/KOC (pH 5.5): 465.95
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.50
ACD/KOC (pH 7.4): 465.95
Polar Surface Area: 106 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 327.4±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  4.747
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.441E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -11.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8833  (months      )
   Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0071
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0693
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 14.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  185 
   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 = 130.7276 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 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    :  2.971E+005
      Log Koc:  5.473 

 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 = 1.741 (BCF = 55.04)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+010  hours   (1.035E+009 days)
    Half-Life from Model Lake :  2.71E+011  hours   (1.129E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00343         1.96         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.39            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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