ChemSpider 2D Image | 2-(4,6-Dimethoxy-2-pyrimidinyl)cyclohexanecarboxylic acid | C13H18N2O4

2-(4,6-Dimethoxy-2-pyrimidinyl)cyclohexanecarboxylic acid

  • Molecular FormulaC13H18N2O4
  • Average mass266.293 Da
  • Monoisotopic mass266.126648 Da
  • ChemSpider ID2041867

More details:

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

2-(4,6-Dimethoxy-2-pyrimidinyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-(4,6-Dimethoxy-2-pyrimidinyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-(4,6-Dimethoxypyrimidin-2-yl)cyclohexanecarboxylic acid
633320-99-7 [RN]
Acide 2-(4,6-diméthoxy-2-pyrimidinyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-(4,6-dimethoxy-2-pyrimidinyl)- [ACD/Index Name]
1-Carboxy-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane, 2-(2-Carboxycyclohex-1-yl)-4,6-dimethoxypyrimidine
1-Carboxy-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane; 2-(2-Carboxycyclohex-1-yl)-4,6-dimethoxypyrimidine
2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
2-(4,6-dimethoxypyrimidin-2-yl)cyclohexane-1-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01568097 [DBID]
Peakdale1_001605 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 226.1±28.7 °C
Index of Refraction: 1.536
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.38
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 217.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 9.02E-006 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):  128.1
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.890E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0119
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9348  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5822
   Biowin6 (MITI Non-Linear Model):   0.4641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6023
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0012 Pa (9.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0827 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.3371 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.69
      Log Koc:  1.487 

 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: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.523E+007  hours   (3.135E+006 days)
    Half-Life from Model Lake : 8.207E+008  hours   (3.42E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000249        3.24         1000       
   Water     16.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.287           3.24e+003    0          
     Persistence Time: 774 hr

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