ChemSpider 2D Image | fenpropimorph | C20H33NO


  • Molecular FormulaC20H33NO
  • Average mass303.482 Da
  • Monoisotopic mass303.256226 Da
  • ChemSpider ID84290
  • defined stereocentres - 2 of 3 defined stereocentres

More details:

Featured data source

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

(2R,6S)-2,6-Dimethyl-4-{2-methyl-3-[4-(2-methyl-2-propanyl)phenyl]propyl}morpholin [German] [ACD/IUPAC Name]
(2R,6S)-2,6-Dimethyl-4-{2-methyl-3-[4-(2-methyl-2-propanyl)phenyl]propyl}morpholine [ACD/IUPAC Name]
(2R,6S)-2,6-Diméthyl-4-{2-méthyl-3-[4-(2-méthyl-2-propanyl)phényl]propyl}morpholine [French] [ACD/IUPAC Name]
266-719-9 [EINECS]
67564-91-4 [RN]
cis-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine (9CI)
fenpropimorph [BSI] [ISO]
fenpropimorphe [French] [ISO]
Morpholine, 4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethyl-, (2R,6S)-rel-
Morpholine, 4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethyl-, (2R,6S)- [ACD/Index Name]

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

CA 101031 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 392.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 115.6±26.9 °C
Index of Refraction: 1.490
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 59.74
ACD/KOC (pH 5.5): 197.66
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2117.78
ACD/KOC (pH 7.4): 7006.28
Polar Surface Area: 12 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 326.9±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) =  5.50
    Log Kow (Exper. database match) =  4.93
       Exper. Ref:  Chamberlain,K et al. (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  > 300 @ 760 mm Hg deg C
    VP  (exp database):  2.63E-05 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.354
       log Kow used: 4.93 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)
     Water Sol (Exper. database match) =  4.3 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2562 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  MERCK INDEX (1996)
    Wat Sol (Exper. database match) =  4.30
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-007  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
   Exper Database: 2.44E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.045E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (exp database)
  Log Kaw used:  -4.001  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0788
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9781  (months      )
   Biowin4 (Primary Survey Model) :   2.8902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1638
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1122
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 8.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.0165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0637 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.687E+004
      Log Koc:  4.429 

 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 = 3.096 (BCF = 1248)
       log Kow used: 4.93 (expkow database)

 Volatilization from Water:
    Henry LC:  2.44E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      419.8  hours   (17.49 days)
    Half-Life from Model Lake :       4726  hours   (196.9 days)

 Removal In Wastewater Treatment:
    Total removal:              75.37  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.68  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0419          1.86         1000       
   Water     9.38            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  24.6            1.3e+004     0          
     Persistence Time: 2.1e+003 hr


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