ChemSpider 2D Image | orysastrobin | C18H25N5O5

orysastrobin

  • Molecular FormulaC18H25N5O5
  • Average mass391.422 Da
  • Monoisotopic mass391.185577 Da
  • ChemSpider ID9660952

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Methoxyimino)-2-{2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}-N-methylacetamid [German] [ACD/IUPAC Name]
(2E)-2-(Methoxyimino)-2-{2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}-N-methylacetamide [ACD/IUPAC Name]
(2E)-2-(Méthoxyimino)-2-{2-[(3E,5E,6E)-5-(méthoxyimino)-4,6-diméthyl-2,8-dioxa-3,7-diazanona-3,6-dién-1-yl]phényl}-N-méthylacétamide [French] [ACD/IUPAC Name]
(α,E)-α-(Methoxyimino)-2-[3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]-N-methylbenzeneaceamide
1ONUYVM1&R B1ONUY1&YUNO1&Y1&UNO1 &&(E,E,E,E)- Form [WLN]
248593-16-0 [RN]
Benzeneacetamide, α-(methoxyimino)-2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]-N-methyl-, (αE)- [ACD/Index Name]
orysastrobin [BSI] [ISO]
orysastrobine [French] [ISO]
UU1TM1224D
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  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2<stereo>E</stereo>)-(methoxyimino){2-[(3<stereo>E</stereo>,5<stereo>E</stereo>,6<stereo>E</stereo>)-5-(methoxyimin o)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}acetic acid with the amino group of methylamine. A rice fungicide that is highly effective against <ital>Magnaporthe oryzae</ital>, <ital>P yricularia oryzae</ital>, <ital>Thanatephorus cucumeris</ital> and <ital>Rhizoctonia solani</ital>. ChEBI CHEBI:81832
      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino){2-[(3E,5E,6E)-5-(methoxyimin; o)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}aceti c acid with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, P; yricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81832
      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino){2-[(3E,5E,6E)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenyl}acetic acid with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, Pyricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. ChEBI CHEBI:81832

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.530
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.96
ACD/KOC (pH 5.5): 2068.83
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.92
ACD/KOC (pH 7.4): 2068.55
Polar Surface Area: 115 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 335.3±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-011  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  14.79
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7713
   Biowin2 (Non-Linear Model)     :   0.5354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3461
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5983
 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):  8.64E-007 Pa (6.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47 
       Octanol/air (Koa) model:  190 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4462 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.286E+006
      Log Koc:  6.862 

 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 = 1.436 (BCF = 27.29)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.228E+010  hours   (2.595E+009 days)
    Half-Life from Model Lake : 6.794E+011  hours   (2.831E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.83e-005       20.6         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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