ChemSpider 2D Image | Phenyl (4,6-dimethoxy-2-pyrimidinyl)carbamate | C13H13N3O4

Phenyl (4,6-dimethoxy-2-pyrimidinyl)carbamate

  • Molecular FormulaC13H13N3O4
  • Average mass275.260 Da
  • Monoisotopic mass275.090607 Da
  • ChemSpider ID9120893

More details:

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

(4,6-Diméthoxy-2-pyrimidinyl)carbamate de phényle [French] [ACD/IUPAC Name]
4,6-Dimethoxy-2-(phenoxycarbonyl)aminopyrimidine
4,6-Dimethoxy-2-[(phenoxycarbonyl)amino]pyrimidine
89392-03-0 [RN]
Carbamic acid, N-(4,6-dimethoxy-2-pyrimidinyl)-, phenyl ester [ACD/Index Name]
Phenyl (4,6-dimethoxy-2-pyrimidinyl)carbamate [ACD/IUPAC Name]
phenyl N-(4,6-dimethoxypyrimidin-2-yl)carbamate
Phenyl-(4,6-dimethoxy-2-pyrimidinyl)carbamat [German] [ACD/IUPAC Name]
Phenyl-4,6-dimethoxy-2 -pyrimidylamino formate
T6N CNJ BMVOR& DO1 FO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 12.02
    ACD/KOC (pH 5.5): 206.33
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.92
    ACD/KOC (pH 7.4): 204.71
    Polar Surface Area: 83 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 208.9±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.6E-005 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):  63.58
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -6.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0879
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2903
   Biowin6 (MITI Non-Linear Model):   0.1684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6786
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (Koawin est  ): 9.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  0.000918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.0684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.484E+002  L/mol-sec
  Kb Half-Life at pH 8:      46.499  minutes
  Kb Half-Life at pH 7:       7.750  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.490 (BCF = 30.88)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+005  hours   (8955 days)
    Half-Life from Model Lake : 2.345E+006  hours   (9.769E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.023           1.27         1000       
   Water     16.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.26            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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