ChemSpider 2D Image | Ciproxifan | C16H18N2O2

Ciproxifan

  • Molecular FormulaC16H18N2O2
  • Average mass270.326 Da
  • Monoisotopic mass270.136841 Da
  • ChemSpider ID4927646

More details:






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

Ciproxifan [Wiki]
Cyclopropyl{4-[3-(1H-imidazol-4-yl)propoxy]phenyl}methanon [German] [ACD/IUPAC Name]
Cyclopropyl{4-[3-(1H-imidazol-4-yl)propoxy]phenyl}methanone [ACD/IUPAC Name]
Cyclopropyl{4-[3-(1H-imidazol-4-yl)propoxy]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, cyclopropyl[4-[3-(1H-imidazol-4-yl)propoxy]phenyl]- [ACD/Index Name]
(4-(3-(1H-imidazol-4-yl)propoxy)phenyl)(cyclopropyl)methanone
184025-18-1 [RN]
184025-19-2 [RN]
3622-03-5 [RN]
cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 526.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.5±25.9 °C
Index of Refraction: 1.613
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 17.28
ACD/KOC (pH 7.4): 200.53
Polar Surface Area: 55 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 219.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.1E-007 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):  27.3
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.8238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3652
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2208
 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):  2.8E-005 Pa (2.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4582 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  983
      Log Koc:  2.993 

 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 = 1.006 (BCF = 10.14)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+007  hours   (8.973E+005 days)
    Half-Life from Model Lake : 2.349E+008  hours   (9.789E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00205         2.11         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.56            8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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