ChemSpider 2D Image | 3-{(E)-[(Dimethylamino)methylene]amino}phenyl methylcarbamate | C11H15N3O2

3-{(E)-[(Dimethylamino)methylene]amino}phenyl methylcarbamate

  • Molecular FormulaC11H15N3O2
  • Average mass221.256 Da
  • Monoisotopic mass221.116425 Da
  • ChemSpider ID28856
  • Double-bond stereo - Double-bond stereo


More details:






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

3-{(E)-[(Dimethylamino)methylen]amino}phenyl-methylcarbamat [German] [ACD/IUPAC Name]
3-{(E)-[(Dimethylamino)methylene]amino}phenyl methylcarbamate [ACD/IUPAC Name]
3-{[(1E)-(Dimethylamino)methylene]amino}phenyl methylcarbamate
3-{[(1E)-(Dimethylamino)methylidene]amino}phenyl methylcarbamate
3-{[(E)-(Dimethylamino)methylene]amino}phenyl methylcarbamate
Methanimidamide, N,N-dimethyl-N'-[3-[[(methylamino)carbonyl]oxy]phenyl]- [ACD/Index Name]
Méthylcarbamate de 3-{(E)-[(diméthylamino)méthylène]amino}phényle [French] [ACD/IUPAC Name]
3-([(Dimethylamino)methylidene]amino)phenyl methylcarbamate
3-[(Dimethylamino)methylenimino]phenyl N-methylcarbamate
m-[[(Dimethylamino)methylene]amino]phenyl methylcarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2807600 [DBID]
Caswell No. 465A [DBID]
EP 322 [DBID]
EPA Pesticide Chemical Code 465200 [DBID]
NSC379585 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1836 (estimated with error: 89) NIST Spectra mainlib_291885, replib_59485
      2117 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 22259309; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

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: 1.529
Molar Refractivity: 62.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.32
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.65
ACD/KOC (pH 7.4): 114.09
Polar Surface Area: 54 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 202.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    MP  (exp database):  201 dec deg C
    VP  (exp database):  1.20E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 6.6E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.129e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  8.22e+005 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3855e+005 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  822000.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -9.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7217
   Biowin2 (Non-Linear Model)     :   0.7060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0062
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0498
 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):  8.8E-005 Pa (6.6E-007 mm Hg)
  Log Koa (Koawin est  ): 10.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  0.503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8627 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.8
      Log Koc:  2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.773E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.525  days   
  Kb Half-Life at pH 7:      45.246  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.419E+008  hours   (1.008E+007 days)
    Half-Life from Model Lake : 2.639E+009  hours   (1.1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.84e-005       2.79         1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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