ChemSpider 2D Image | flurprimidol [ANSI] | C15H15F3N2O2

flurprimidol [ANSI]

  • Molecular FormulaC15H15F3N2O2
  • Average mass312.287 Da
  • Monoisotopic mass312.108551 Da
  • ChemSpider ID66319

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

2-Methyl-1-(5-pyrimidinyl)-1-[4-(trifluormethoxy)phenyl]-1-propanol [German] [ACD/IUPAC Name]
2-Methyl-1-(5-pyrimidinyl)-1-[4-(trifluoromethoxy)phenyl]-1-propanol [ACD/IUPAC Name]
2-Méthyl-1-(5-pyrimidinyl)-1-[4-(trifluorométhoxy)phényl]-1-propanol [French] [ACD/IUPAC Name]
2-Methyl-1-(pyrimidin-5-yl)-1-[4-(trifluormethoxy)phenyl]propan-1-ol
2-Methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
2-methyl-1-pyrimidin-5-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
56425-91-3 [RN]
5-Pyrimidinemethanol, α-(1-methylethyl)-α-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
892930
flurprimidol [ANSI] [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39B8QWM1Y2 [DBID]
UNII:39B8QWM1Y2 [DBID]
BRN 0892930 [DBID]
EL 500 [DBID]
EPA Pesticide Chemical Code 125701 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 386.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 187.2±27.9 °C
Index of Refraction: 1.517
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.51
ACD/KOC (pH 5.5): 600.88
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.51
ACD/KOC (pH 7.4): 600.94
Polar Surface Area: 55 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 243.9±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) =  3.07
    Log Kow (Exper. database match) =  3.34
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000278  (Modified Grain method)
    MP  (exp database):  95 deg C
    BP  (exp database):  264 deg C
    VP  (exp database):  3.64E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 1.79E-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):  14.61
       log Kow used: 3.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  114 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.63 mg/L
    Wat Sol (Exper. database match) =  114.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.31E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.819E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (exp database)
  Log Kaw used:  -7.271  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0264
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7258  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1057
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3131
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1509 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  864.1
      Log Koc:  2.937 

 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 = 1.872 (BCF = 74.44)
       log Kow used: 3.34 (expkow database)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 7.898E+005  hours   (3.291E+004 days)
    Half-Life from Model Lake : 8.616E+006  hours   (3.59E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00237         7.52         1000       
   Water     5.33            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.372           3.89e+004    0          
     Persistence Time: 7.14e+003 hr




                    

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