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Search term: 175136-17-1 (Found by approved synonym)
ChemSpider 2D Image | 3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine | C7H5ClF3NO

3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine

  • Molecular FormulaC7H5ClF3NO
  • Average mass211.569 Da
  • Monoisotopic mass211.001175 Da
  • ChemSpider ID2018276

More details:

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

175136-17-1 [RN]
3-Chlor-2-methoxy-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
3-Chloro-2-méthoxy-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-chloro-2-methoxy-5-(trifluoromethyl)- [ACD/Index Name]
(R)-METHYL 3-AMINO-4,4-DIMETHYLPENTANATE HCL
[175136-17-1] [RN]
175135-74-7 [RN]
2-METHOXY-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHANOL
2-methoxy-3-chloro-5-(trifluoromethyl)pyridine
More...

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

CCRIS 4693 [DBID]
MFCD00153096 [DBID]
ZINC00157719 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 180.9±40.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 63.2±27.3 °C
Index of Refraction: 1.450
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.15
ACD/KOC (pH 5.5): 1084.94
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.15
ACD/KOC (pH 7.4): 1084.94
Polar Surface Area: 22 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 152.1±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.334  (Modified Grain method)
    Subcooled liquid VP: 0.346 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):  115.8
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.029E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -2.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0787
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3196
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9825
 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):  46.1 Pa (0.346 mm Hg)
  Log Koa (Koawin est  ): 5.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-008 
       Octanol/air (Koa) model:  2.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.35E-006 
       Mackay model           :  5.2E-006 
       Octanol/air (Koa) model:  1.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8637 E-12 cm3/molecule-sec
      Half-Life =    12.384 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1390
      Log Koc:  3.143 

 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 = 1.570 (BCF = 37.14)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.24  hours   (1.51 days)
    Half-Life from Model Lake :      517.4  hours   (21.56 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.13  percent
    Total to Air:                1.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            297          1000       
   Water     9.98            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.248           3.89e+004    0          
     Persistence Time: 3.06e+003 hr

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