ChemSpider 2D Image | spirotetramat | C21H27NO5

spirotetramat

  • Molecular FormulaC21H27NO5
  • Average mass373.443 Da
  • Monoisotopic mass373.188934 Da
  • ChemSpider ID11677347
  • defined stereocentres - 2 of 2 defined stereocentres


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

(5s,8s)-3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl carbonate [ACD/IUPAC Name]
(5s,8s)-3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl-ethylcarbonat [German] [ACD/IUPAC Name]
203313-25-1 [RN]
Carbonate de (5s,8s)-3-(2,5-diméthylphényl)-8-méthoxy-2-oxo-1-azaspiro[4.5]déc-3-én-4-yle et d'éthyle [French] [ACD/IUPAC Name]
Carbonic acid, 3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl ester [ACD/Index Name]
spirotetramat [BSI] [ISO]
spirotétramate [French] [ISO]
[2-(2,5-dimethylphenyl)-8-methoxy-3-oxo-4-azaspiro[4.5]dec-1-en-1-yl] ethyl carbonate
[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
Carbonic acid, cis-3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 561.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 100.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.51
ACD/KOC (pH 5.5): 2756.96
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.47
ACD/KOC (pH 7.4): 2756.74
Polar Surface Area: 74 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 310.8±5.0 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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-011  (Modified Grain method)
    Subcooled liquid VP: 6.15E-009 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):  3.292
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.687E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3580
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9492  (months      )
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9269
 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):  8.2E-007 Pa (6.15E-009 mm Hg)
  Log Koa (Koawin est  ): 14.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  40.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.1856 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7314
      Log Koc:  3.864 

 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 = 2.124 (BCF = 133)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+009  hours   (6.793E+007 days)
    Half-Life from Model Lake : 1.779E+010  hours   (7.411E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000688        0.824        1000       
   Water     9.07            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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