ChemSpider 2D Image | iproclozide | C11H15ClN2O2

iproclozide

  • Molecular FormulaC11H15ClN2O2
  • Average mass242.702 Da
  • Monoisotopic mass242.082199 Da
  • ChemSpider ID17998

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

1445
1II9D6CB3J
2-(4-chlorophenoxy)-N'-(propan-2-yl)acetohydrazide
2-(4-Chlorophenoxy)-N'-isopropylacetohydrazide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N'-isopropylacétohydrazide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N'-isopropylacetohydrazid [German] [ACD/IUPAC Name]
222-589-5 [EINECS]
3544-35-2 [RN]
4-(Chlorophenoxy)acetic Acid 2-(1-Methylethyl)hydrazide
Acetic acid, 2-(4-chlorophenoxy)-, 2-(1-methylethyl)hydrazide [ACD/Index Name]
More...

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

BRN 2119215 [DBID]
PC 603 [DBID]
ZINC00001577 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 336.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.3±26.8 °C
Index of Refraction: 1.527
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.30
ACD/KOC (pH 5.5): 245.14
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.32
ACD/KOC (pH 7.4): 245.48
Polar Surface Area: 50 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 206.5±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) =  2.22
    Log Kow (Exper. database match) =  2.02
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-006  (Modified Grain method)
    MP  (exp database):  93-94 deg C
    Subcooled liquid VP: 1.8E-005 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):  488.8
       log Kow used: 2.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.745e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (exp database)
  Log Kaw used:  -9.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.4489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1491
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0689
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4282 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1183
      Log Koc:  3.073 

 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 = 0.855 (BCF = 7.168)
       log Kow used: 2.02 (expkow database)

 Volatilization from Water:
    Henry LC:  4.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+008  hours   (9.27E+006 days)
    Half-Life from Model Lake : 2.427E+009  hours   (1.011E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3.96e-005       2.64         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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