ChemSpider 2D Image | picloram-tripromine | C6H3Cl3N2O2

picloram-tripromine

  • Molecular FormulaC6H3Cl3N2O2
  • Average mass241.459 Da
  • Monoisotopic mass239.926010 Da
  • ChemSpider ID15170

More details:

Featured data source
The Merck Index Online

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

1918-02-1 [RN]
217-636-1 [EINECS]
2-Pyridinecarboxylic acid, 4-amino-3,5,6-trichloro- [ACD/Index Name]
479075 [Beilstein]
4-Amino-3,5,6-trichlor-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
4-Amino-3,5,6-trichloro-2-pyridinecarboxylic acid
4-Amino-3,5,6-trichloropicolinic acid [ACD/IUPAC Name]
4-Amino-3,5,6-trichloropyridine-2-carboxylic acid [ACD/IUPAC Name]
Acide 4-amino-3,5,6-trichloro-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
acide 4-amino-3,5,6-trichloropyridine-2-carboxylique [French]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36774_RIEDEL [DBID]
BRN 0479075 [DBID]
C14310 [DBID]
Caswell No. 039 [DBID]
CCRIS 4693 [DBID]
CCRIS 520 [DBID]
EPA Pesticide Chemical Code 005101 [DBID]
HSDB 1151 [DBID]
NCGC00091319-01 [DBID]
NCI-C00237 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 420.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 208.1±28.7 °C
Index of Refraction: 1.677
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 78.6±3.0 dyne/cm
Molar Volume: 133.3±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-007  (Modified Grain method)
    MP  (exp database):  218.5 deg C
    VP  (exp database):  7.21E-11 mm Hg at 20 deg C
    Subcooled liquid VP: 5.91E-009 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1818
       log Kow used: 1.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  430 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19367 mg/L
    Wat Sol (Exper. database match) =  430.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.33E-14  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.592E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -11.662  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1261
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7845  (months      )
   Biowin4 (Primary Survey Model) :   2.8840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1981
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2581
 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):  7.88E-007 Pa (5.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  2.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8542 E-12 cm3/molecule-sec
      Half-Life =    12.522 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.1
      Log Koc:  1.258 

 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: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.707E+010  hours   (7.112E+008 days)
    Half-Life from Model Lake : 1.862E+011  hours   (7.759E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.91e-007       300          1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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