ChemSpider 2D Image | FORMPARANATE | C12H17N3O2

FORMPARANATE

  • Molecular FormulaC12H17N3O2
  • Average mass235.282 Da
  • Monoisotopic mass235.132080 Da
  • ChemSpider ID16738632

More details:






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

17702-57-7 [RN]
4-[(EZ)-Dimethylaminomethyleneamino]-m-tolyl methylcarbamate
4-{[(Dimethylamino)methylen]amino}-3-methylphenyl-methylcarbamat [ACD/IUPAC Name]
4-{[(Dimethylamino)methylen]amino}-3-methylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
4-{[(Dimethylamino)methylene]amino}-3-methylphenyl methylcarbamate [ACD/IUPAC Name]
FORMPARANATE
Methanimidamide, N,N-dimethyl-N'-[2-methyl-4-[[(methylamino)carbonyl]oxy]phenyl]- [ACD/Index Name]
Méthylcarbamate de 4-{[(diméthylamino)méthylène]amino}-3-méthylphényle [French] [ACD/IUPAC Name]

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

76S03Y009F [DBID]
UNII:76S03Y009F [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.526
Molar Refractivity: 66.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.64
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 45.03
Polar Surface Area: 54 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 217.8±7.0 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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000362 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):  1.756e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9771e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.7780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0146
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2265
 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):  0.0483 Pa (0.000362 mm Hg)
  Log Koa (Koawin est  ): 11.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-005 
       Octanol/air (Koa) model:  0.0406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00224 
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1865 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246
      Log Koc:  2.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.477E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.487  years  
  Kb Half-Life at pH 7:      14.873  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.398 (BCF = 2.502)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+008  hours   (9.402E+006 days)
    Half-Life from Model Lake : 2.462E+009  hours   (1.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.67e-005       2.67         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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