ChemSpider 2D Image | Ethephon | C2H6ClO3P


  • Molecular FormulaC2H6ClO3P
  • Average mass144.494 Da
  • Monoisotopic mass143.974304 Da
  • ChemSpider ID26031

More details:

Featured data source

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

(2-Chlorethyl)phosphonosäure [German]
(2-Chlorethyl)phosphonsäure [German] [ACD/IUPAC Name]
(2-Chloroethyl)phosphonic acid [ACD/IUPAC Name]
16672-87-0 [RN]
2-Chloraethyl-phosphonsaeure [German]
2-Chloroethanephosphonic acid
2-chloroethylphosphonic acid
Acide (2-chloroéthyl)phosphonique [French] [ACD/IUPAC Name]
Acide chloro-2-ethyl-phosphonique [French]

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

BRN 1751208 [DBID]
Caswell No. 426A [DBID]
EPA Pesticide Chemical Code 099801 [DBID]
G 996 [DBID]
HSDB 2618 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      1/2-26-28-36/37/39-45-61 Alfa Aesar L04884
      20/21-34-52/53 Alfa Aesar L04884
      C Abblis Chemicals AB1008290
      CORROSIVE / HARMFUL Alfa Aesar L04884
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar L04884
      Toxic/Corrosive/Very Hygroscopic/Keep Cold/Store under Argon SynQuest 6177-5-02

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

Density: 1.6±0.1 g/cm3
Boiling Point: 333.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 155.4±28.4 °C
Index of Refraction: 1.479
Molar Refractivity: 26.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.42
ACD/LogD (pH 5.5): -4.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 92.1±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) =  0.05
    Log Kow (Exper. database match) =  -0.22
       Exper. Ref:  USDA Pest Prop Database

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-005  (Modified Grain method)
    MP  (exp database):  74 deg C
    BP  (exp database):  265 dec deg C
    VP  (exp database):  9.80E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.99E-007 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):  1.235e+005
       log Kow used: -0.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)
     Water Sol (Exper. database match) =  1e+006 mg/L (23 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 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)
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (exp database)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5674
   Biowin2 (Non-Linear Model)     :   0.2899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3822
   Biowin6 (MITI Non-Linear Model):   0.1937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8734
 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):  3.99E-005 Pa (2.99E-007 mm Hg)
  Log Koa (Koawin est  ): 9.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.000635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.731 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.0484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0528 E-12 cm3/molecule-sec
      Half-Life =    10.160 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.572
      Log Koc:  0.553 

 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: -0.22 (expkow database)

 Volatilization from Water:
    Henry LC:  5.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+008  hours   (5.145E+006 days)
    Half-Life from Model Lake : 1.347E+009  hours   (5.612E+007 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       8.31e-005       244          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr


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