ChemSpider 2D Image | (3S)-3-Amino-1-(cyclopropylamino)-2,2-heptanediol | C10H22N2O2

(3S)-3-Amino-1-(cyclopropylamino)-2,2-heptanediol

  • Molecular FormulaC10H22N2O2
  • Average mass202.294 Da
  • Monoisotopic mass202.168121 Da
  • ChemSpider ID395092
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-Amino-1-(cyclopropylamino)-2,2-heptandiol [German] [ACD/IUPAC Name]
(3S)-3-Amino-1-(cyclopropylamino)-2,2-heptanediol [ACD/IUPAC Name]
(3S)-3-Amino-1-(cyclopropylamino)-2,2-heptanediol [French] [ACD/IUPAC Name]
(3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
2,2-Heptanediol, 3-amino-1-(cyclopropylamino)-, (3S)- [ACD/Index Name]
M1C

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

LI7 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 380.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.7±6.0 kJ/mol
Flash Point: 183.8±26.5 °C
Index of Refraction: 1.529
Molar Refractivity: 56.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 79 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 183.6±5.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-005 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):  1.533e+004
       log Kow used: 1.70 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -12.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8834
   Biowin2 (Non-Linear Model)     :   0.9225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8872  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4438
   Biowin6 (MITI Non-Linear Model):   0.1819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1967
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 14.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  30.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3605 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.559E+010  hours   (3.566E+009 days)
    Half-Life from Model Lake : 9.337E+011  hours   (3.89E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.06e-007       1.24         1000       
   Water     26.5            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 675 hr




                    

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