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ChemSpider 2D Image | 1-Cyclohexyl-3-(2-fluorophenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea | C24H25FN6O

1-Cyclohexyl-3-(2-fluorophenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea

  • Molecular FormulaC24H25FN6O
  • Average mass432.493 Da
  • Monoisotopic mass432.207397 Da
  • ChemSpider ID4998972

More details:

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

1-Cyclohexyl-3-(2-fluorophényl)-1-[(7-méthyltétrazolo[1,5-a]quinoléin-4-yl)méthyl]urée [French] [ACD/IUPAC Name]
1-Cyclohexyl-3-(2-fluorophenyl)-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]urea [ACD/IUPAC Name]
1-Cyclohexyl-3-(2-fluorphenyl)-1-[(7-methyltetrazolo[1,5-a]chinolin-4-yl)methyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-(2-fluorophenyl)-N-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]- [ACD/Index Name]

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

ASN 14001007 [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: 1.693
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 840.35
ACD/KOC (pH 5.5): 4314.41
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 840.33
ACD/KOC (pH 7.4): 4314.35
Polar Surface Area: 75 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 315.8±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-014  (Modified Grain method)
    Subcooled liquid VP: 3.08E-011 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):  0.00356
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -15.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2137
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7616  (months      )
   Biowin4 (Primary Survey Model) :   3.1687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3946
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8671
 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):  4.11E-009 Pa (3.08E-011 mm Hg)
  Log Koa (Koawin est  ): 20.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  731 
       Octanol/air (Koa) model:  1.26E+008 
   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 =  61.8071 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 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    :  1.868E+006
      Log Koc:  6.271 

 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 = 3.467 (BCF = 2933)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.98E+013  hours   (4.158E+012 days)
    Half-Life from Model Lake : 1.089E+015  hours   (4.537E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       2.15e-006       4.15         1000       
   Water     4.43            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  31.8            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

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