ChemSpider 2D Image | Iprovalicarb | C18H28N2O3

Iprovalicarb

  • Molecular FormulaC18H28N2O3
  • Average mass320.427 Da
  • Monoisotopic mass320.209991 Da
  • ChemSpider ID9133406
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

[(2S)-3-Méthyl-1-{[1-(4-méthylphényl)éthyl]amino}-1-oxo-2-butanyl]carbamate d'isopropyle [French] [ACD/IUPAC Name]
11327120 [Beilstein]
140923-17-7 [RN]
1Y1&YMVOY1&1&VMY1&R D1 &&S Form [WLN]
Carbamic acid, N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]-, 1-methylethyl ester [ACD/Index Name]
Iprovalicarb [BSI] [ISO]
Isopropyl [(2S)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
Isopropyl N-[(1S)-2-methyl-1-[1-(p-tolyl)ethylcarbamoyl]propyl]carbamate [ACD/IUPAC Name]
Isopropyl-[(2S)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
1-methylethyl N-[(1S)-2-methyl-1-[[[1-(4-methylphenyl)ethyl]amino]carbonyl]propyl]carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

94Q9V45M9B [DBID]
UNII:94Q9V45M9B [DBID]
  • Miscellaneous
    • Chemical Class:

      A diastereoisomeric mixture comprising equimolar amounts of <stereo>L</stereo>-(<stereo>R</stereo>)- and <stereo>L</stereo>-(<stereo>S</stereo>)-iprovalicarb. It is a systemic fungicide, specific to o omycetes, used on potatoes and grape vines. ChEBI CHEBI:82023
      A diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to o; omycetes, used on potatoes and grape vines. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82023

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±26.8 °C
Index of Refraction: 1.506
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.19
ACD/KOC (pH 5.5): 1472.68
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.16
ACD/KOC (pH 7.4): 1472.42
Polar Surface Area: 67 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 307.2±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 7.82E-007 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):  13.22
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.602E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.9391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2434
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3476
 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):  0.000104 Pa (7.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.0287 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.51 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5522 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.694E+004
      Log Koc:  4.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.868 (BCF = 73.74)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.345E+006  hours   (9.769E+004 days)
    Half-Life from Model Lake : 2.558E+007  hours   (1.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00756         4.79         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.59            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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