ChemSpider 2D Image | Crisodin | C7H14NO5P

Crisodin

  • Molecular FormulaC7H14NO5P
  • Average mass223.163 Da
  • Monoisotopic mass223.060959 Da
  • ChemSpider ID4522053
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(1Z,2E)-3-[(Dimethoxyphosphoryl)oxy]-N-methyl-2-butenimidic acid [ACD/IUPAC Name]
(1Z,2E)-3-[(Dimethoxyphosphoryl)oxy]-N-methyl-2-butenimidsäure [German] [ACD/IUPAC Name]
(E)-Phosphoric Acid Dimethyl Ester Ester with 3-Hydroxy-N-methylcrotonamide
2-Butenimidic acid, 3-[(dimethoxyphosphinyl)oxy]-N-methyl-, (1Z,2E)- [ACD/Index Name]
3-(Dimethoxyphosphinyloxy)-N-methyl-cis-crotonamide
6923-22-4 [RN]
Acide (1Z,2E)-3-[(diméthoxyphosphoryl)oxy]-N-méthyl-2-buténimidique [French] [ACD/IUPAC Name]
Crisodin
Dimethyl (2E)-4-(methylamino)-4-oxo-2-buten-2-yl phosphate [ACD/IUPAC Name]
Dimethyl (2E)-4-(methylamino)-4-oxobut-2-en-2-yl phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 27129 [DBID]
AI3-27129 [DBID]
BRN 2331934 [DBID]
C 1414 [DBID]
Caswell No. 377 [DBID]
CCRIS 1164 [DBID]
CCRIS 5216 [DBID]
Ciba 1414 [DBID]
ENT 27,129 [DBID]
EPA Pesticide Chemical Code 058901 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to reddish-brown solid with a mild, ester odor. [insecticide] NIOSH TC4375000
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TC4375000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TC4375000
    • Symptoms:

      Irritation eyes, miosis, blurred vision; dizziness, convulsions; dyspnea (breathing difficulty); salivation, abdominal cramps, nausea, diarrhea, vomiting; in animals: possible teratogenic effects NIOSH TC4375000
    • Target Organs:

      Eyes, respiratory system, central nervous system, cardiovascular system, blood cholinesterase, reproductive system NIOSH TC4375000
    • Incompatibility:

      Metals, low molecular weight alcohols & glycols [Note: Corrosive to black iron, drum steel, stainless steel 304 & brass. Should be stored at 70-80F.] NIOSH TC4375000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH TC4375000
    • Exposure Limits:

      NIOSH REL : TWA 0.25 mg/m 3 OSHA PEL ?: none NIOSH TC4375000
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1683.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 6923224; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      1640.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 6923224; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1662.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 6923224; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 278.6±46.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.0±6.0 kJ/mol
Flash Point: 122.3±29.0 °C
Index of Refraction: 1.463
Molar Refractivity: 49.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 181.0±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) =  -1.31
    Log Kow (Exper. database match) =  -0.20
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-005  (Modified Grain method)
    MP  (exp database):  55 deg C
    BP  (exp database):  125 @ 0.0005 mm Hg deg C
    VP  (exp database):  2.18E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 4.32E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.907e+004
       log Kow used: -0.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (exp database)
  Log Kaw used:  -10.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1654
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3374
   Biowin6 (MITI Non-Linear Model):   0.1425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4034
 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):  0.000576 Pa (4.32E-006 mm Hg)
  Log Koa (Koawin est  ): 10.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00521 
       Octanol/air (Koa) model:  0.00695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1846 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232
      Log Koc:  2.366 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.20 (expkow database)

 Volatilization from Water:
    Henry LC:  5.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+009  hours   (6.687E+007 days)
    Half-Life from Model Lake : 1.751E+010  hours   (7.295E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.29e-005       4.86         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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