ChemSpider 2D Image | Prothioconazole-desthio | C14H15Cl2N3O

Prothioconazole-desthio

  • Molecular FormulaC14H15Cl2N3O
  • Average mass312.194 Da
  • Monoisotopic mass311.059204 Da
  • ChemSpider ID106612

More details:

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

Prothioconazole-desthio
120983-64-4 [RN]
1H-1,2,4-Triazole-1-ethanol, α-(1-chlorocyclopropyl)-α-((2-chlorophenyl)methyl)-
1H-1,2,4-Triazole-1-ethanol, α-(1-chlorocyclopropyl)-α-[(2-chlorophenyl)methyl]- [ACD/Index Name]
2-(1-Chlorcyclopropyl)-1-(2-chlorphenyl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol
2-(1-Chlorcyclopropyl)-1-(2-chlorphenyl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
2-(1-Chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol [ACD/IUPAC Name]
2-(1-Chlorocyclopropyl)-1-(2-chlorophényl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol
2-(1-Chlorocyclopropyl)-1-(2-chlorophényl)-3-(1H-1,2,4-triazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
2-(1-Chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SXX 0665 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 508.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.2±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.19
ACD/KOC (pH 5.5): 1095.13
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.27
ACD/KOC (pH 7.4): 1104.68
Polar Surface Area: 51 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 219.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  25.97
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -8.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0081
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0083
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1577
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 11.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0554 E-12 cm3/molecule-sec
      Half-Life =     1.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.474E+004
      Log Koc:  4.168 

 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 = 1.647 (BCF = 44.36)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+007  hours   (9.432E+005 days)
    Half-Life from Model Lake : 2.469E+008  hours   (1.029E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.000531        28.3         1000       
   Water     6.54            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.62e+003 hr

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