PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | RU-27816 | C22H19Cl2NO3

RU-27816

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID4957645
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,3S)-3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropanecarboxylate de (R)-cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(R)-Cyan(3-phenoxyphenyl)methyl-(1R,3S)-3-(2,2-dichlorvinyl)-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(R)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
266-492-6 [EINECS]
66841-24-5 [RN]
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (R)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)- [ACD/Index Name]
RU-27816
(1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethyl-1-cyclopropanecarboxylic acid [(R)-cyano-[3-(phenoxy)phenyl]methyl] ester
(1R,3S)-3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropane-1-carboxylic acid [(R)-cyano-[3-(phenoxy)phenyl]methyl] ester
(1S)-trans-(αS)-cypermethrin
More...

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

Caswell No. 271DD [DBID]
EPA Pesticide Chemical Code 109704 [DBID]
PP 383 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23482.03
ACD/KOC (pH 5.5): 46790.57
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23482.03
ACD/KOC (pH 7.4): 46790.57
Polar Surface Area: 59 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 313.1±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) =  6.38
    Log Kow (Exper. database match) =  6.60
       Exper. Ref:  Tomlin,C (1997)
    Log Kow (Exper. database match) =  6.05
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  6.06
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    MP  (exp database):  84 deg C
    BP  (exp database):  200 @ 0.07 mm Hg deg C
    VP  (exp database):  1.30E-03 mm Hg at 20 deg C
    Subcooled liquid VP: 0.00498 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):  0.0088
       log Kow used: 6.06 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.004 mg/L (20 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016524 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  WAUCHOPE,RD ET AL. (1991A)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.20E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.092E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (exp database)
  Log Kaw used:  -4.765  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8838
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7424  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2501
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0610
 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):  0.664 Pa (0.00498 mm Hg)
  Log Koa (Koawin est  ): 10.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  0.568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4274 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.990 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.08E+005
      Log Koc:  5.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.124E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.587  years  
  Kb Half-Life at pH 7:      35.867  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.316 (BCF = 207.1)
       log Kow used: 6.06 (expkow database)

 Volatilization from Water:
    Henry LC:  4.2E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2846  hours   (118.6 days)
    Half-Life from Model Lake : 3.122E+004  hours   (1301 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.037           11.9         1000       
   Water     1.39            4.32e+003    1000       
   Soil      50.6            8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 9.99e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement