ChemSpider 2D Image | cymoxanil | C7H10N4O3

cymoxanil

  • Molecular FormulaC7H10N4O3
  • Average mass198.179 Da
  • Monoisotopic mass198.075287 Da
  • ChemSpider ID4514714

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Cyan-N-(ethylcarbamoyl)-2-(methoxyimino)acetamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide [ACD/IUPAC Name]
(2Z)-2-Cyano-N-(éthylcarbamoyl)-2-(méthoxyimino)acétamide [French] [ACD/IUPAC Name]
(2Z)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)ethanamide
2MVMVYCN&UNO1 &&Z Form [WLN]
93195-85-8 [RN]
Acetamide, 2-cyano-N-[(ethylamino)carbonyl]-2-(methoxyimino)-, (2Z)- [ACD/Index Name]
cymoxanil
(2Z)-2-cyano-N-[(ethylamino)carbonyl]-3-methoxy-3-azaprop-2-enamide
1-(2-Cyano-2-methoxyiminoacetyl)-3-ethylurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DPX 3217 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.537
Molar Refractivity: 48.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.82
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 155.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
    MP  (exp database):  160.5 deg C
    VP  (exp database):  1.13E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 2.47E-005 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):  10.62
       log Kow used: 4.24 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  890 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997) @ pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1473.8 mg/L
    Wat Sol (Exper. database match) =  890.00
       Exper. Ref:  TOMLIN,C (1997) @ pH 5

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.31E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.426E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -7.869  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9602
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.0763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 12.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  0.316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0212 E-12 cm3/molecule-sec
      Half-Life =     1.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38
      Log Koc:  1.580 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.568 (BCF = 369.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  2.49E+006  hours   (1.038E+005 days)
    Half-Life from Model Lake : 2.716E+007  hours   (1.132E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00461         42.6         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.37            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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