ChemSpider 2D Image | Desmedipham | C16H16N2O4

Desmedipham

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID23133

More details:



Featured data source



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

13684-56-5 [RN]
237-198-5 [EINECS]
3-[(Ethoxycarbonyl)amino]phenyl phenylcarbamate [ACD/IUPAC Name]
3-[(ethoxycarbonyl)amino]phenyl phenylcarbamate (non-preferred name)
3-[(Ethoxycarbonyl)amino]phenyl-phenylcarbamat [German] [ACD/IUPAC Name]
3-{(E)-[Ethoxy(hydroxy)methylen]amino}phenyl-hydrogenphenylkohlenstoffimidat [German] [ACD/IUPAC Name]
3-{(E)-[Ethoxy(hydroxy)methylene]amino}phenyl hydrogen phenylcarbonimidate [ACD/IUPAC Name]
C7V2TTX346
Carbamic acid, [3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester
Carbamic acid, N-[3-[[(phenylamino)carbonyl]oxy]phenyl]-, ethyl ester [ACD/Index Name]
More...

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

45426_RIEDEL [DBID]
BRN 2395716 [DBID]
Caswell No. 447AAA [DBID]
CBDivE_001126 [DBID]
EP 475 [DBID]
EP-475 [DBID]
EPA Pesticide Chemical Code 104801 [DBID]
PS1015_SUPELCO [DBID]
SN 38107 [DBID]
SN 38170 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 392.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.4±25.7 °C
Index of Refraction: 1.638
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.65
ACD/KOC (pH 5.5): 1804.55
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.65
ACD/KOC (pH 7.4): 1804.55
Polar Surface Area: 77 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 230.4±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) =  3.22
    Log Kow (Exper. database match) =  3.39
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    MP  (exp database):  120 deg C
    VP  (exp database):  3.00E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 2.61E-008 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):  15.57
       log Kow used: 3.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65768 mg/L
    Wat Sol (Exper. database match) =  7.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.69E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (exp database)
  Log Kaw used:  -8.161  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.9284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1418
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 11.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.0873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3031 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.6
      Log Koc:  2.492 

 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 = 1.910 (BCF = 81.34)
       log Kow used: 3.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 6.004E+006  hours   (2.502E+005 days)
    Half-Life from Model Lake :  6.55E+007  hours   (2.729E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00135         2.81         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.663           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form