ChemSpider 2D Image | buprofezin | C16H23N3OS

buprofezin

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID10441861
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Isopropyl-2-[(2-methyl-2-propanyl)imino]-5-phenyl-1,3,5-thiadiazinan-4-on [German] [ACD/IUPAC Name]
(2E)-3-Isopropyl-2-[(2-methyl-2-propanyl)imino]-5-phenyl-1,3,5-thiadiazinan-4-one [ACD/IUPAC Name]
(2E)-3-Isopropyl-2-[(2-méthyl-2-propanyl)imino]-5-phényl-1,3,5-thiadiazinan-4-one [French] [ACD/IUPAC Name]
(E)-buprofezin
4H-1,3,5-Thiadiazin-4-one, 2-[(1,1-dimethylethyl)imino]tetrahydro-3-(1-methylethyl)-5-phenyl-, (2E)- [ACD/Index Name]
69327-76-0 [RN]
8324923
buprofezin [BSI] [ISO] [Wiki]
Buprofezine [French]
MFCD01681899 [MDL number]
More...

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

UNII-3B8KGI239I [DBID]
37886_RIEDEL [DBID]
  • Miscellaneous
    • Chemical Class:

      A 2-(<ital>tert</ital>-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C<bond>2</bond>N double bond has <stereo>E</stereo> configuration. ChEBI CHEBI:39380

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.7±23.2 °C
Index of Refraction: 1.578
Molar Refractivity: 90.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.45
ACD/KOC (pH 5.5): 2965.91
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 500.07
ACD/KOC (pH 7.4): 2975.54
Polar Surface Area: 61 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 272.3±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) =  4.30
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-007  (Modified Grain method)
    MP  (exp database):  105 deg C
    VP  (exp database):  9.40E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 5.81E-005 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):  2.427
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.9 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8245 mg/L
    Wat Sol (Exper. database match) =  0.90
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.19E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -3.766  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5463
   Biowin2 (Non-Linear Model)     :   0.2222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1167
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4408
 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):  0.00775 Pa (5.81E-005 mm Hg)
  Log Koa (Koawin est  ): 8.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  2.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7762 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5741
      Log Koc:  3.759 

 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 = 2.611 (BCF = 408.3)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  4.19E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:        246  hours   (10.25 days)
    Half-Life from Model Lake :       2830  hours   (117.9 days)

 Removal In Wastewater Treatment:
    Total removal:              45.36  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.79  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.189           4.77         1000       
   Water     15.8            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  7.49            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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