ChemSpider 2D Image | prochloraz [ANSI] | C15H16Cl3N3O2

prochloraz [ANSI]

  • Molecular FormulaC15H16Cl3N3O2
  • Average mass376.665 Da
  • Monoisotopic mass375.030823 Da
  • ChemSpider ID66316

More details:



Featured data source



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

(S)-tryptophan
1-[N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]imidazole
1H-Imidazole-1-carboxamide, N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]- [ACD/Index Name]
266-994-5 [EINECS]
67747-09-5 [RN]
8155344
99SFL01YCL
MFCD00078735 [MDL number]
NI4000400
N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide [ACD/IUPAC Name]
More...

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

45631_RIEDEL [DBID]
BTS 40542 [DBID]
C11182 [DBID]
Caswell No. 704E [DBID]
EPA Pesticide Chemical Code 128851 [DBID]
KI 835 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 499.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.1±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 610.24
ACD/KOC (pH 5.5): 3242.82
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 742.40
ACD/KOC (pH 7.4): 3945.13
Polar Surface Area: 47 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 274.2±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) =  4.13
    Log Kow (Exper. database match) =  4.10
       Exper. Ref:  Baker,EA et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
    MP  (exp database):  48 deg C
    BP  (exp database):  209 @ 0.2 mm Hg deg C
    VP  (exp database):  1.13E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.91E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.344
       log Kow used: 4.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  34 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9781 mg/L
    Wat Sol (Exper. database match) =  34.00
       Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.64E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.900E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (exp database)
  Log Kaw used:  -6.174  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1529
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0445
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6455
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.00461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0241 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2683
      Log Koc:  3.429 

 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 = 2.457 (BCF = 286.4)
       log Kow used: 4.10 (expkow database)

 Volatilization from Water:
    Henry LC:  1.64E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.929E+004  hours   (2887 days)
    Half-Life from Model Lake :  7.56E+005  hours   (3.15E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0185          3.29         1000       
   Water     5.32            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  2.97            3.89e+004    0          
     Persistence Time: 5.64e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement