ChemSpider 2D Image | Cylan | C7H14NO3PS2

Cylan

  • Molecular FormulaC7H14NO3PS2
  • Average mass255.295 Da
  • Monoisotopic mass255.015274 Da
  • ChemSpider ID13098

More details:






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

1,3-Dithiolan-2-ylidènephosphoramidate de diéthyle [French] [ACD/IUPAC Name]
1,3-Dithiolan-2-ylidenephosphoramidic Acid Diethyl Ester
1,3-Dithiolane, 2-(diethoxyphosphinylimino)-
213-423-2 [EINECS]
947-02-4 [RN]
Cyalane
Cylan
Cyolan
Diethyl 1,3-dithiolan-2-ylidenephosphoramidate [ACD/IUPAC Name]
Diethyl 1,3-dithiolan-2-ylidenephosphoramidate (9CI)
More...

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

ENT 25830 [DBID]
AC 47031 [DBID]
AI3-25830 [DBID]
Caswell No. 268B [DBID]
CL 47031 [DBID]
EI 47031 [DBID]
ENT 25,830 [DBID]
EPA Pesticide Chemical Code 268300 [DBID]
HSDB 2824 [DBID]
OMS 646 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1993.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 80C(1min)=> 10C/min =>150C=> 3C/min =>220C => 40C/min =>280C; CAS no: 947024; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ma, X.; Li, C.; Tao, C.; Liu, W.; Zheng, S., Multi-residue determination of 41 insecticides in garlic by gas chromatography and ion trap mass spectrometry using the selective ion storage technique, Rapid Commun. Mass Spectrom., 15, 2001, 15-19.) NIST Spectra nist ri
      2046.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 947024; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 338.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 158.7±23.2 °C
Index of Refraction: 1.596
Molar Refractivity: 61.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.61
ACD/KOC (pH 5.5): 119.68
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 119.68
Polar Surface Area: 108 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 179.5±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    MP  (exp database):  37-45 deg C
    BP  (exp database):  115-118 @ 0 mm Hg deg C
    Subcooled liquid VP: 0.000182 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2227
       log Kow used: 1.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  650 mg/L (25 deg C)
        Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54536 mg/L
    Wat Sol (Exper. database match) =  650.00
       Exper. Ref:  WORTHING,CR & WALKER,SB (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -8.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.3506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0918
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4889
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 9.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.000991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.0734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4984 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.5
      Log Koc:  2.488 

 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 = 0.199 (BCF = 1.581)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+007  hours   (4.35E+005 days)
    Half-Life from Model Lake : 1.139E+008  hours   (4.746E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00112         4.8          1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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