ChemSpider 2D Image | Phenmedipham | C16H16N2O4

Phenmedipham

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID23134

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

(3-Méthylphényl)carbamate de 3-[(méthoxycarbonyl)amino]phényle [French] [ACD/IUPAC Name]
13684-63-4 [RN]
237-199-0 [EINECS]
3-[(Methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate [ACD/IUPAC Name]
3-[(methoxycarbonyl)amino]phenyl (3-methylphenyl)carbamate (non-preferred name)
3-[(Methoxycarbonyl)amino]phenyl-(3-methylphenyl)carbamat [German] [ACD/IUPAC Name]
3-{(E)-[Hydroxy(methoxy)methylen]amino}phenyl-hydrogen(3-methylphenyl)kohlenstoffimidat [German] [ACD/IUPAC Name]
3-{(E)-[Hydroxy(methoxy)methylene]amino}phenyl hydrogen (3-methylphenyl)carbonimidate [ACD/IUPAC Name]
Hydrogéno(3-méthylphényl)carbonimidate de 3-{(E)-[hydroxy(méthoxy)méthylène]amino}phényle [French] [ACD/IUPAC Name]
Methanol, 1-[3-[[(1E)-hydroxymethoxymethylene]amino]phenoxy]-1-[(3-methylphenyl)imino]-, (E)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2395027 [DBID]
Caswell No. 648B [DBID]
CCRIS 6091 [DBID]
EP 452 [DBID]
EP-452 [DBID]
EPA Pesticide Chemical Code 098701 [DBID]
HSDB 1402 [DBID]
NCGC00090870-01 [DBID]
S 4075 [DBID]
SN 38584 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 391.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 190.8±27.9 °C
Index of Refraction: 1.641
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.59
ACD/KOC (pH 5.5): 1623.95
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.59
ACD/KOC (pH 7.4): 1623.95
Polar Surface Area: 77 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 230.1±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) =  3.27
    Log Kow (Exper. database match) =  3.59
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-007  (Modified Grain method)
    MP  (exp database):  143 deg C
    VP  (exp database):  1.00E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 1.47E-010 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):  10.51
       log Kow used: 3.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.7 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67557 mg/L
    Wat Sol (Exper. database match) =  4.70
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.41E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (exp database)
  Log Kaw used:  -10.464  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8183
   Biowin2 (Non-Linear Model)     :   0.7925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1606
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3787
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 14.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  27.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1462 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.8
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.176E+002  L/mol-sec
  Kb Half-Life at pH 8:      53.094  minutes
  Kb Half-Life at pH 7:       8.849  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.064 (BCF = 116)
       log Kow used: 3.59 (expkow database)

 Volatilization from Water:
    Henry LC:  8.41E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.206E+009  hours   (5.027E+007 days)
    Half-Life from Model Lake : 1.316E+010  hours   (5.484E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       7.05e-006       1.64         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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