ChemSpider 2D Image | MFCD08460514 | C11H16N4O3

MFCD08460514

  • Molecular FormulaC11H16N4O3
  • Average mass252.270 Da
  • Monoisotopic mass252.122238 Da
  • ChemSpider ID161354

More details:

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

2-[Formyl(methyl)amino]-5,6-dimethyl-4-pyrimidinyl dimethylcarbamate [ACD/IUPAC Name]
2-[Formyl(methyl)amino]-5,6-dimethyl-4-pyrimidinyl-dimethylcarbamat [ACD/IUPAC Name]
2-[Formyl(methyl)amino]-5,6-dimethyl-4-pyrimidinyl-dimethylcarbamat [German] [ACD/IUPAC Name]
27218-04-8 [RN]
5,6-Dimethyl-2-(N-formylmethylamino)-4-pyrimidinyl dimethylcarbamate
Carbamic acid, dimethyl-, 2-(formylmethylamino)-5,6-dimethyl-4-pyrimidinyl ester
Carbamic acid, N,N-dimethyl-, 2-(formylmethylamino)-5,6-dimethyl-4-pyrimidinyl ester [ACD/Index Name]
DESMETHYL FORMAMIDO PIRICARB
DESMETHYL FORMAMIDO PIRIMICARB
Desmethyl-formamido-pirimicarb
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12A0I942DN [DBID]
33887_RIEDEL [DBID]
UNII:12A0I942DN [DBID]
UNII-12A0I942DN [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: 413.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.1±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 43.27
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 43.27
Polar Surface Area: 76 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 205.1±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  3851
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -6.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7141
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 7.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  5.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.000464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1108 E-12 cm3/molecule-sec
      Half-Life =     0.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (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 :  3.061E-005  L/mol-sec
  Kb Half-Life at pH 8:     717.616  years  
  Kb Half-Life at pH 7:    7176.159  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+005  hours   (4607 days)
    Half-Life from Model Lake : 1.206E+006  hours   (5.027E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.106           23.1         1000       
   Water     42.2            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 989 hr

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