ChemSpider 2D Image | (R)-3-Hydroxybutanenitrile | C4H7NO

(R)-3-Hydroxybutanenitrile

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID5385396

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Hydroxybutanenitrile [ACD/IUPAC Name]
(3R)-3-Hydroxybutanenitrile [French] [ACD/IUPAC Name]
(3R)-3-Hydroxybutannitril [German] [ACD/IUPAC Name]
(R)-(-)-3- Hydroxybutyronitrile
(R)-3-Hydroxybutanenitrile
125103-95-9 [RN]
Butanenitrile, 3-hydroxy-, (3R)- [ACD/Index Name]
(-)-3-hydroxybutyronitrile
(3R)-3-hydroxybutyronitrile
(R)-(-)-3-HYDROXYBUTANENITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02581166 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 217.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.8±6.0 kJ/mol
Flash Point: 85.2±19.8 °C
Index of Refraction: 1.426
Molar Refractivity: 22.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.31
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.31
Polar Surface Area: 44 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 85.8±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.214  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.758e+005
       log Kow used: -0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-009  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.689E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1728
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0887  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6909
   Biowin6 (MITI Non-Linear Model):   0.8397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7494
 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):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 6.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  6.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  4.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3404 E-12 cm3/molecule-sec
      Half-Life =     7.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    95.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.295E+005  hours   (2.206E+004 days)
    Half-Life from Model Lake : 5.777E+006  hours   (2.407E+005 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       0.024           192          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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