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Search term: MF = 'C_{9}H_{10}ClN_{3}O_{2}'
ChemSpider 2D Image | aminocyclopyrachlor-methyl | C9H10ClN3O2

aminocyclopyrachlor-methyl

  • Molecular FormulaC9H10ClN3O2
  • Average mass227.648 Da
  • Monoisotopic mass227.046158 Da
  • ChemSpider ID20557600

More details:

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

11329724 [Beilstein]
11I1T96362
4-Amino-5-chloro-2-cyclopropyl-6-(methoxycarbonyl)pyrimidine
4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-, methyl ester [ACD/Index Name]
6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
6-Amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acid methyl ester
858954-83-3 [RN]
Aminocyclopyrachlor methyl ester [BSI]
aminocyclopyrachlor-methyl [BSI] [ISO]
Methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylate [ACD/IUPAC Name]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 382.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.8±26.5 °C
Index of Refraction: 1.628
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.36
ACD/KOC (pH 5.5): 279.31
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.39
ACD/KOC (pH 7.4): 279.82
Polar Surface Area: 78 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 156.0±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  2726
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -9.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4518
   Biowin2 (Non-Linear Model)     :   0.6248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2572
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0731
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 11.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.0247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2782 E-12 cm3/molecule-sec
      Half-Life =     4.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.11
      Log Koc:  1.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.256 (BCF = 1.804)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.093E+008  hours   (8.722E+006 days)
    Half-Life from Model Lake : 2.284E+009  hours   (9.515E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.23e-005       113          1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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