ChemSpider 2D Image | clominorex | C9H9ClN2O

clominorex

  • Molecular FormulaC9H9ClN2O
  • Average mass196.634 Da
  • Monoisotopic mass196.040344 Da
  • ChemSpider ID18605

More details:






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

1653
2-Oxazolamine, 5-(4-chlorophenyl)-4,5-dihydro- [ACD/Index Name]
3876-10-6 [RN]
5-(4-Chlorophenyl)-4,5-dihydro-1,3-oxazol-2-amine [ACD/IUPAC Name]
5-(4-Chlorophényl)-4,5-dihydro-1,3-oxazol-2-amine [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-4,5-dihydro-1,3-oxazol-2-amin [German] [ACD/IUPAC Name]
clominorex [French] [INN]
clominorex [Spanish] [INN]
Clominorex, (R)-
More...

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

McN 1107 [DBID]
88UN493A8V [DBID]
AIDS127052 [DBID]
AIDS-127052 [DBID]
D03552 [DBID]
McN-1107 [DBID]
MeN-1107 [DBID]
N0BX071LZN [DBID]
NSC 139299 [DBID]
NSC139299 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 322.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 148.9±30.7 °C
Index of Refraction: 1.644
Molar Refractivity: 49.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.22
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 2.99
ACD/KOC (pH 7.4): 47.26
Polar Surface Area: 48 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 137.7±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):  304.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000307  (Modified Grain method)
    Subcooled liquid VP: 0.00151 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):  1348
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9139.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.893E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4715
   Biowin2 (Non-Linear Model)     :   0.1420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1762
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0348
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 9.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  0.0024 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7016 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.4
      Log Koc:  2.560 

 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 = 0.678 (BCF = 4.767)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.331E+006  hours   (2.221E+005 days)
    Half-Life from Model Lake : 5.816E+007  hours   (2.423E+006 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       0.00159         7.85         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.31e+003 hr




                    

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