Found 5684 results

Search term: MF = 'C_{13}H_{13}ClN_{2}O_{3}'
ChemSpider 2D Image | 6-(chloromethyl)-2-[(4-methoxyphenoxy)methyl]pyrimidin-4-ol | C13H13ClN2O3

6-(chloromethyl)-2-[(4-methoxyphenoxy)methyl]pyrimidin-4-ol

  • Molecular FormulaC13H13ClN2O3
  • Average mass280.707 Da
  • Monoisotopic mass280.061462 Da
  • ChemSpider ID2078408

More details:

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

266679-47-4 [RN]
4-Pyrimidinol, 6-(chloromethyl)-2-[(4-methoxyphenoxy)methyl]- [ACD/Index Name]
6-(Chlormethyl)-2-[(4-methoxyphenoxy)methyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-(Chloromethyl)-2-[(4-methoxyphenoxy)methyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-(Chlorométhyl)-2-[(4-méthoxyphénoxy)méthyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-(chloromethyl)-2-[(4-methoxyphenoxy)methyl]pyrimidin-4-ol
4(3H)-PYRIMIDINONE,6-(CHLOROMETHYL)-2-[(4-METHOXYPHENOXY)METHYL]-
6-(Chloromethyl)-2-((4-methoxyphenoxy)methyl)pyrimidin-4-ol
6-(CHLOROMETHYL)-2-(4-METHOXYPHENOXYMETHYL)-1H-PYRIMIDIN-4-ONE
6-(CHLOROMETHYL)-2-(4-METHOXYPHENOXYMETHYL)PYRIMIDIN-4-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00166560 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 242.0±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.44
ACD/KOC (pH 5.5): 194.03
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 6.74
ACD/KOC (pH 7.4): 114.36
Polar Surface Area: 64 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 210.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  399.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.116E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7663
   Biowin2 (Non-Linear Model)     :   0.8411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4069
   Biowin6 (MITI Non-Linear Model):   0.1012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6946
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  4.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6627 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.156 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9647
      Log Koc:  3.984 

 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 = 0.742 (BCF = 5.516)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.837E+009  hours   (3.682E+008 days)
    Half-Life from Model Lake : 9.641E+010  hours   (4.017E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.07e-005       6.09         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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