ChemSpider 2D Image | (1R,2S,5R)-rel-ipconazole | C18H24ClN3O

(1R,2S,5R)-rel-ipconazole

  • Molecular FormulaC18H24ClN3O
  • Average mass333.856 Da
  • Monoisotopic mass333.160797 Da
  • ChemSpider ID11677253

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2S,5R)-2-(4-Chlorbenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [German] [ACD/IUPAC Name]
(1R,2S,5R)-2-(4-Chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [ACD/IUPAC Name]
(1R,2S,5R)-2-(4-Chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylméthyl)cyclopentanol [French] [ACD/IUPAC Name]
(1R,2S,5R)-rel-ipconazole
125225-28-7 [RN]
Cyclopentanol, 2-[(4-chlorophenyl)methyl]-5-(1-methylethyl)-1-(1H-1,2,4-triazol-1-ylmethyl)-, (1R,2S,5R)- [ACD/Index Name]
(1R,2S,5R)-2-(4-chlorobenzyl)-5-isopropyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
(1R,2S,5R)-2-[(4-chlorophenyl)methyl]-5-isopropyl-1-(1,2,4-triazol-1-ylmethyl)-1-cyclopentanol
(1R,2S,5R)-2-[(4-chlorophenyl)methyl]-5-isopropyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
(1R,2S,5R)-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
More...

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

A0N5G60S5L [DBID]
UNII:A0N5G60S5L [DBID]
UNII-A0N5G60S5L [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.0±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.7±27.6 °C
Index of Refraction: 1.617
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 537.22
ACD/KOC (pH 5.5): 3126.56
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 540.57
ACD/KOC (pH 7.4): 3146.09
Polar Surface Area: 51 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 267.2±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) =  4.65
    Log Kow (Exper. database match) =  4.21
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-009  (Modified Grain method)
    MP  (exp database):  89 deg C
    VP  (exp database):  3.96E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.7E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.967
       log Kow used: 4.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.93 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.248 mg/L
    Wat Sol (Exper. database match) =  6.93
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.51E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (exp database)
  Log Kaw used:  -6.989  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2769
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9678  (months      )
   Biowin4 (Primary Survey Model) :   2.9787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0549
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 11.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.0388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4145 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.833E+004
      Log Koc:  4.946 

 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 = 2.542 (BCF = 348.1)
       log Kow used: 4.21 (expkow database)

 Volatilization from Water:
    Henry LC:  2.51E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.262E+005  hours   (1.776E+004 days)
    Half-Life from Model Lake :  4.65E+006  hours   (1.937E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0391          10.1         1000       
   Water     8.95            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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