ChemSpider 2D Image | diethofencarb | C14H21NO4

diethofencarb

  • Molecular FormulaC14H21NO4
  • Average mass267.321 Da
  • Monoisotopic mass267.147064 Da
  • ChemSpider ID82840

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

(3,4-Diéthoxyphényl)carbamate d'isopropyle [French] [ACD/IUPAC Name]
2OR BO2 DMVOY1&1 [WLN]
403-870-3 [EINECS]
87130-20-9 [RN]
Carbamic acid, N-(3,4-diethoxyphenyl)-, 1-methylethyl ester [ACD/Index Name]
diethofencarb [BSI] [ISO]
diéthofencarbe [French] [ISO]
EZ4215700
Isopropyl (3,4-diethoxyphenyl)carbamate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

421BLT77U4 [DBID]
S 1605 [DBID]
S 165 [DBID]
34087_RIEDEL [DBID]
C11077 [DBID]
S 32165 [DBID]
S-1605 [DBID]
S-165 [DBID]
UNII:421BLT77U4 [DBID]
UNII-421BLT77U4 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0959
    • Chemical Class:

      A carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against <ital>Botrytis cinerea</ital> and benzimidazole-resistant strains of <ital> Botryis</ital> spp. ChEBI CHEBI:4520
      A carbamate ester that is the isopropyl ester of (3,4-diethoxyphenyl)carbamic acid. A fungicide with strong activity against Botrytis cinerea and benzimidazole-resistant strains of ; Botryis spp. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4520
  • Gas Chromatography
    • Retention Index (Kovats):

      1971 (estimated with error: 89) NIST Spectra mainlib_372986, replib_366443
    • Retention Index (Linear):

      1993 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 87130209; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.9±25.1 °C
Index of Refraction: 1.521
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.65
ACD/KOC (pH 5.5): 951.28
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.66
ACD/KOC (pH 7.4): 951.30
Polar Surface Area: 57 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 243.3±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) =  3.29
    Log Kow (Exper. database match) =  2.91
       Exper. Ref:  Takahashi,J et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-005  (Modified Grain method)
    MP  (exp database):  100.3 deg C
    VP  (exp database):  6.30E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.00035 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.91
       log Kow used: 2.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  26.6 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6378 mg/L
    Wat Sol (Exper. database match) =  26.60
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.33E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (exp database)
  Log Kaw used:  -4.468  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9636
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3383
   Biowin6 (MITI Non-Linear Model):   0.2829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4737
 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):  0.0467 Pa (0.00035 mm Hg)
  Log Koa (Koawin est  ): 7.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  5.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00232 
       Mackay model           :  0.00512 
       Octanol/air (Koa) model:  0.000469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9934 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.8
      Log Koc:  2.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.920E-004  L/mol-sec
  Kb Half-Life at pH 8:     114.391  years  
  Kb Half-Life at pH 7:    1143.910  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.541 (BCF = 34.73)
       log Kow used: 2.91 (expkow database)

 Volatilization from Water:
    Henry LC:  8.33E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1151  hours   (47.95 days)
    Half-Life from Model Lake : 1.269E+004  hours   (528.8 days)

 Removal In Wastewater Treatment:
    Total removal:               5.04  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.87  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0554          1.16         1000       
   Water     20.1            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.375           8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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