ChemSpider 2D Image | (3R)-3-Propyl-D-proline | C8H15NO2

(3R)-3-Propyl-D-proline

  • Molecular FormulaC8H15NO2
  • Average mass157.210 Da
  • Monoisotopic mass157.110275 Da
  • ChemSpider ID7969656

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-Propyl-D-prolin [German] [ACD/IUPAC Name]
(3R)-3-Propyl-D-proline [ACD/IUPAC Name]
(3R)-3-Propyl-D-proline [French] [ACD/IUPAC Name]
D-Proline, 3-propyl-, (3R)- [ACD/Index Name]
(2R,3R)-3-propylpyrrolidine-2-carboxylic acid
316357-60-5 [RN]
D-Proline, 3-propyl-, (3R)- (9CI)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 279.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.0±6.0 kJ/mol
Flash Point: 122.6±25.4 °C
Index of Refraction: 1.466
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 151.1±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  2600
       log Kow used: -0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6315.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -6.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8992
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2408  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6225
   Biowin6 (MITI Non-Linear Model):   0.4824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0114
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.43E-005 Pa (6.32E-007 mm Hg)
  Log Koa (Koawin est  ): 5.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  2.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9537 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.13
      Log Koc:  1.417 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+005  hours   (6812 days)
    Half-Life from Model Lake : 1.784E+006  hours   (7.432E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.192           2.95         1000       
   Water     43              360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 440 hr

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