ChemSpider 2D Image | Apraclonidine | C9H10Cl2N4

Apraclonidine

  • Molecular FormulaC9H10Cl2N4
  • Average mass245.109 Da
  • Monoisotopic mass244.028259 Da
  • ChemSpider ID2130

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

Apraclonidine [INN] [Wiki]
1,4-Benzenediamine, 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)- [ACD/Index Name]
2,6-Dichlor-N1-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzoldiamin [German] [ACD/IUPAC Name]
2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine [ACD/IUPAC Name]
2,6-Dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzènediamine [French] [ACD/IUPAC Name]
2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
2,6-Dichloro-N1-(imidazolidin-2-ylidene)benzene-1,4-diamine
6263
66711-21-5 [RN]
843CEN85DI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0779_SIGMA [DBID]
C07668 [DBID]
Lopac-A-0779 [DBID]
NC 14 [DBID]
NCGC00015033-01 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 395.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.0±30.7 °C
Index of Refraction: 1.719
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.09
Polar Surface Area: 62 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 150.0±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  4000
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10180 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.466E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -12.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2015
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9744  (months      )
   Biowin4 (Primary Survey Model) :   2.9467  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2642
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9550
 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):  7.2E-005 Pa (5.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0417 
       Octanol/air (Koa) model:  9.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.601 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8460 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.283 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+011  hours   (7.179E+009 days)
    Half-Life from Model Lake :  1.88E+012  hours   (7.832E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.75e-007       1.63         1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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