ChemSpider 2D Image | Novaluron | C17H9ClF8N2O4

Novaluron

  • Molecular FormulaC17H9ClF8N2O4
  • Average mass492.705 Da
  • Monoisotopic mass492.012299 Da
  • ChemSpider ID84442

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(RS)-1-[3-Chloro-4-(1,1,2-trifluoro-2-trifluoromethoxyethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea
1-[3-Chloro-4-(1,1,2-trifluoro-2-trifluoromethoxyethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea
116714-46-6 [RN]
Benzamide, N-[[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]amino]carbonyl]-2,6-difluoro- [ACD/Index Name]
FXFFOYFXFFOR BG DMVMVR BF FF [WLN]
MFCD04112632
N-({3-Chlor-4-[1,1,2-trifluor-2-(trifluormethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorbenzamid [German] [ACD/IUPAC Name]
N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide [ACD/IUPAC Name]
N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluorométhoxy)éthoxy]phényl}carbamoyl)-2,6-difluorobenzamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GR 572 [DBID]
. [DBID]
HSDB 7004 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.513
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8089.13
ACD/KOC (pH 5.5): 21779.65
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5341.96
ACD/KOC (pH 7.4): 14382.98
Polar Surface Area: 77 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 307.7±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) =  5.26
    Log Kow (Exper. database match) =  5.27
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-011  (Modified Grain method)
    MP  (exp database):  177.5 deg C
    Subcooled liquid VP: 3.49E-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):  0.02518
       log Kow used: 5.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0531 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024631 mg/L
    Wat Sol (Exper. database match) =  0.05
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (exp database)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2092
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2980  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6380  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7181
 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):  4.65E-007 Pa (3.49E-009 mm Hg)
  Log Koa (Koawin est  ): 15.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45 
       Octanol/air (Koa) model:  1.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7469 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4254
      Log Koc:  3.629 

 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 = 3.358 (BCF = 2280)
       log Kow used: 5.27 (expkow database)

 Volatilization from Water:
    Henry LC:  6.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.917E+009  hours   (7.987E+007 days)
    Half-Life from Model Lake : 2.091E+010  hours   (8.713E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       8.63e-005       8.93         1000       
   Water     2.41            4.32e+003    1000       
   Soil      76.6            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 1.03e+004 hr




                    

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