ChemSpider 2D Image | (E)-Aldicarb | C7H14N2O2S

(E)-Aldicarb

  • Molecular FormulaC7H14N2O2S
  • Average mass190.263 Da
  • Monoisotopic mass190.077591 Da
  • ChemSpider ID7844539
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-Aldicarb
(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-on [German] [ACD/IUPAC Name]
(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one [ACD/IUPAC Name]
(5E)-7,7-Diméthyl-4-oxa-8-thia-2,5-diazanon-5-én-3-one [French] [ACD/IUPAC Name]
116-06-3 [RN]
Aldicarb [ISO] [Wiki]
N-methyl-1-({[(1E)-2-methyl-2-(methylsulfanyl)propylidene]amino}oxy)-1-oxomethanamine
Propanal, 2-methyl-2-(methylthio)-, O-[(methylamino)carbonyl]oxime, (1E)- [ACD/Index Name]
Temik [Trade name]
More...

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

ENT 27093 [DBID]
OMS 771 [DBID]
33386_RIEDEL [DBID]
AI3-27093 [DBID]
C11015 [DBID]
Caswell No. 011A [DBID]
CCRIS 17 [DBID]
ENT 27,093 [DBID]
EPA Pesticide Chemical Code 098301 [DBID]
HSDB 1510 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.492
Molar Refractivity: 50.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 131.45
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.40
ACD/KOC (pH 7.4): 131.45
Polar Surface Area: 76 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 174.8±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) =  1.36
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00483  (Modified Grain method)
    MP  (exp database):  99 deg C
    VP  (exp database):  3.47E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000187 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):  5312
       log Kow used: 1.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6030 mg/L (25 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9329.4 mg/L
    Wat Sol (Exper. database match) =  6030.00
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.44E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  -7.230  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4730
   Biowin2 (Non-Linear Model)     :   0.1953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1647
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0177
 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):  0.0249 Pa (0.000187 mm Hg)
  Log Koa (Koawin est  ): 8.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  5.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00433 
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.00448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2016 E-12 cm3/molecule-sec
      Half-Life =     1.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.49
      Log Koc:  1.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.750E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.549  years  
  Kb Half-Life at pH 7:     125.485  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.170 (BCF = 1.479)
       log Kow used: 1.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.608E+005  hours   (2.337E+004 days)
    Half-Life from Model Lake : 6.118E+006  hours   (2.549E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.018           27.9         1000       
   Water     39.1            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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